1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 486814
• 分子式: C26H26N6O2
• 平均质量: 454.52364
• 单一同位素质量: 454.2117241
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C26H26N6O2/c1-17-7-5-11-20(30-17)14-27-25(33)22-15-29-32(23(22)16-34-2)26-28-13-19-10-6-9-18-8-3-4-12-21(18)24(19)31-26/h3-5,7-8,11-13,15H,6,9-10,14,16H2,1-2H3,(H,27,33)
• InChIKey: VPQAYTNWIJIVHX-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-[(6-methylpyridin-2-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-[(6-methylpyridin-2-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-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.358489
• LogD (pH = 7.4): 3.4436328
• Log P: 3.4448383
• 摩尔折射率: 130.6201 cm^3
• 极化性: 50.05191 Å^3
• 极化表面积: 94.82 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: 3.09
• LOG S: -6.72
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5