5-(cyclopentylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 399994
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NC1CCCC1)C)Cc1ccco1
• InChI: InChI=1S/C20H28N4O2/c1-23(13-16-8-5-11-26-16)20(25)19-17-12-15(21-14-6-3-4-7-14)9-10-18(17)24(2)22-19/h5,8,11,14-15,21H,3-4,6-7,9-10,12-13H2,1-2H3
• InChIKey: GSSCGFGEMXPDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopentylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclopentylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclopentylamino)-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): -0.8398454
• LogD (pH = 7.4): -0.14551416
• Log P: 2.3796983
• 摩尔折射率: 112.4932 cm^3
• 极化性: 38.37346 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.7
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5