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

• ChemBase编号: 732268
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: n1(c(c(cn1)C(=O)NCc1onc(c1)C)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C24H24N6O3/c1-15-10-18(33-29-15)12-25-23(31)20-13-27-30(21(20)14-32-2)24-26-11-17-8-5-7-16-6-3-4-9-19(16)22(17)28-24/h3-4,6,9-11,13H,5,7-8,12,14H2,1-2H3,(H,25,31)
• InChIKey: WAYAENKMESOKFN-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-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-5-isoxazolyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.719408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8655791
• LogD (pH = 7.4): 2.8655834
• Log P: 2.8655853
• 摩尔折射率: 124.6187 cm^3
• 极化性: 46.938427 Å^3
• 极化表面积: 107.96 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: 8
• 质子供体: 1
• Log P: 2.34
• LOG S: -6.12
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 5