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

• ChemBase编号: 597503
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCN(C)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCN(C)C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C20H31N5O2/c1-5-25-18-9-8-15(21-10-11-23(2)3)13-17(18)19(22-25)20(26)24(4)14-16-7-6-12-27-16/h6-7,12,15,21H,5,8-11,13-14H2,1-4H3
• InChIKey: IRXRCTOWNFVAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(dimethylamino)ethyl]amino}-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(dimethylamino)ethyl]amino}-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[2-(dimethylamino)ethyl]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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8553135
• LogD (pH = 7.4): -0.6603405
• Log P: 1.4004488
• 摩尔折射率: 118.8477 cm^3
• 极化性: 40.625725 Å^3
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.33
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 6