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

• ChemBase编号: 522691
• 分子式: C22H20N6OS
• 平均质量: 416.4988
• 单一同位素质量: 416.14193029
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCc1nccs1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NCc1nccs1
• InChI: InChI=1S/C22H20N6OS/c1-14-18(21(29)24-13-19-23-9-10-30-19)12-26-28(14)22-25-11-16-7-4-6-15-5-2-3-8-17(15)20(16)27-22/h2-3,5,8-12H,4,6-7,13H2,1H3,(H,24,29)
• InChIKey: IYSBRDDFCJJRRR-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-methyl-N-(1,3-thiazol-2-ylmethyl)-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-methyl-N-(1,3-thiazol-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.291185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.585206
• LogD (pH = 7.4): 3.5854082
• Log P: 3.5854113
• 摩尔折射率: 116.9482 cm^3
• 极化性: 44.35529 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.5
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4