5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 323633
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc2c(c1)OCO2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C24H27N5O3/c1-2-29-20-5-4-18(26-14-17-3-6-21-22(11-17)32-15-31-21)12-19(20)23(28-29)24(30)27-13-16-7-9-25-10-8-16/h3,6-11,18,26H,2,4-5,12-15H2,1H3,(H,27,30)
• InChIKey: PJUQGWBXEXFYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-ylmethyl)amino]-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223226
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9920473
• LogD (pH = 7.4): 0.44228774
• Log P: 2.2279158
• 摩尔折射率: 131.7636 cm^3
• 极化性: 46.02835 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.14
• LOG S: -4.76
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6