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

• ChemBase编号: 860293
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC1=CCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCC1=CCCCC1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C23H32N4O2/c1-26(16-19-9-6-14-29-19)23(28)22-20-15-18(10-11-21(20)27(2)25-22)24-13-12-17-7-4-3-5-8-17/h6-7,9,14,18,24H,3-5,8,10-13,15-16H2,1-2H3
• InChIKey: RAQHJWWTFQPSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[2-(1-cyclohexen-1-yl)ethyl]amino}-N-(2-furylmethyl)-N,1-dimethyl-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): -0.10805341
• LogD (pH = 7.4): 0.7261777
• Log P: 3.100315
• 摩尔折射率: 127.353 cm^3
• 极化性: 43.648163 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: 2.7
• LOG S: -5.03
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7