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

• ChemBase编号: 675600
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc2c(c1)OCO2)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C24H28N4O4/c1-3-28-20-8-7-17(25-13-16-6-9-21-22(11-16)32-15-31-21)12-19(20)23(26-28)24(29)27(2)14-18-5-4-10-30-18/h4-6,9-11,17,25H,3,7-8,12-15H2,1-2H3
• InChIKey: QHAVAXLZYYJTDG-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-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-ylmethyl)amino]-1-ethyl-N-(2-furylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3806404
• LogD (pH = 7.4): 0.94596785
• Log P: 2.7295108
• 摩尔折射率: 131.2081 cm^3
• 极化性: 45.64942 Å^3
• 极化表面积: 81.76 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: 1
• Log P: 2.13
• LOG S: -4.18
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 6