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

• ChemBase编号: 368372
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1CC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1CC1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C20H28N4O2/c1-3-24-18-7-6-16(21-11-14-4-5-14)10-17(18)19(22-24)20(25)23(2)12-15-8-9-26-13-15/h8-9,13-14,16,21H,3-7,10-12H2,1-2H3
• InChIKey: PWBBAKGWABSLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(cyclopropylmethyl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(cyclopropylmethyl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(cyclopropylmethyl)amino]-1-ethyl-N-(3-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: 1
• LogD (pH = 5.5): -0.9722938
• LogD (pH = 7.4): -0.21091698
• Log P: 2.2423804
• 摩尔折射率: 112.8931 cm^3
• 极化性: 38.372543 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.53
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6