5-(cyclopentylamino)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 504872
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCC1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCCC1)C)NCCN1CCOCC1
• InChI: InChI=1S/C20H33N5O2/c1-24-18-7-6-16(22-15-4-2-3-5-15)14-17(18)19(23-24)20(26)21-8-9-25-10-12-27-13-11-25/h15-16,22H,2-14H2,1H3,(H,21,26)
• InChIKey: UJHHFVPRCOTYBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopentylamino)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclopentylamino)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclopentylamino)-1-methyl-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5510273
• LogD (pH = 7.4): -1.3660096
• Log P: 1.1714464
• 摩尔折射率: 117.6866 cm^3
• 极化性: 40.775543 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.72
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6