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

• ChemBase编号: 789363
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC1CC1)CCC)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCCN(C1CCc2c(C1)c(nn2CC)C(=O)N(Cc1ccco1)C)CC1CC1
• InChI: InChI=1S/C23H34N4O2/c1-4-12-26(15-17-8-9-17)18-10-11-21-20(14-18)22(24-27(21)5-2)23(28)25(3)16-19-7-6-13-29-19/h6-7,13,17-18H,4-5,8-12,14-16H2,1-3H3
• InChIKey: JXDIYFOQXHFPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(cyclopropylmethyl)(propyl)amino]-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(cyclopropylmethyl)(propyl)amino]-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(cyclopropylmethyl)(propyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.043660708
• LogD (pH = 7.4): 0.78391635
• Log P: 3.4247599
• 摩尔折射率: 127.3379 cm^3
• 极化性: 43.890568 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.77
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6