1-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 337558
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc2c(N(CCC2)C)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccc3c(c1)CCCN3C)CC2)C)N1CCCC1
• InChI: InChI=1S/C24H33N5O/c1-27-11-5-6-18-14-17(7-9-21(18)27)16-25-19-8-10-22-20(15-19)23(26-28(22)2)24(30)29-12-3-4-13-29/h7,9,14,19,25H,3-6,8,10-13,15-16H2,1-2H3
• InChIKey: SEMWOZYVXVDFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26508453
• LogD (pH = 7.4): 0.824363
• Log P: 2.9630482
• 摩尔折射率: 133.5693 cm^3
• 极化性: 45.514313 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.91
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4