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

• ChemBase编号: 383643
• 分子式: C26H23N5O3
• 平均质量: 453.49252
• 单一同位素质量: 453.18008962
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H23N5O3/c1-16-21(25(32)27-12-17-9-10-22-23(11-17)34-15-33-22)14-29-31(16)26-28-13-19-7-4-6-18-5-2-3-8-20(18)24(19)30-26/h2-3,5,8-11,13-14H,4,6-7,12,15H2,1H3,(H,27,32)
• InChIKey: FPBHGMYFNSUBIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4766765
• LogD (pH = 7.4): 4.476685
• Log P: 4.4766855
• 摩尔折射率: 128.1797 cm^3
• 极化性: 49.039345 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.58
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4