1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 423755
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: n1(c(c(cn1)C(=O)NCC1CN(CCC1)C)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C26H32N6O2/c1-31-12-6-7-18(16-31)13-27-25(33)22-15-29-32(23(22)17-34-2)26-28-14-20-10-5-9-19-8-3-4-11-21(19)24(20)30-26/h3-4,8,11,14-15,18H,5-7,9-10,12-13,16-17H2,1-2H3,(H,27,33)
• InChIKey: ARRACYZPQAITPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-(methoxymethyl)-N-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037872
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14058816
• LogD (pH = 7.4): 1.800548
• Log P: 3.254159
• 摩尔折射率: 134.2654 cm^3
• 极化性: 51.44212 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.22
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5