N,N-dimethyl-5-{[2-methyl-2-(morpholin-4-yl)propyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 546591
• 分子式: C22H39N5O2
• 平均质量: 405.57736
• 单一同位素质量: 405.31037551
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C22H39N5O2/c1-16(2)14-27-19-8-7-17(13-18(19)20(24-27)21(28)25(5)6)23-15-22(3,4)26-9-11-29-12-10-26/h16-17,23H,7-15H2,1-6H3
• InChIKey: AHSCSXRGGPBENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[2-methyl-2-(morpholin-4-yl)propyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[2-methyl-2-(morpholin-4-yl)propyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-{[2-methyl-2-(4-morpholinyl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 128.9713 cm^3
• 极化性: 45.178463 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3221567
• LogD (pH = 7.4): -0.25290537
• Log P: 1.9818755

Provided by Chembridge

• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.78