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

• ChemBase编号: 729319
• 分子式: C22H33N5O2S
• 平均质量: 431.59472
• 单一同位素质量: 431.23549632
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC(N1CCOCC1)(C)C)CC2)C)NCc1cccs1
• InChI: InChI=1S/C22H33N5O2S/c1-22(2,27-8-10-29-11-9-27)15-24-16-6-7-19-18(13-16)20(25-26(19)3)21(28)23-14-17-5-4-12-30-17/h4-5,12,16,24H,6-11,13-15H2,1-3H3,(H,23,28)
• InChIKey: FMWXBFAZJRKVSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.126098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1530582
• LogD (pH = 7.4): -0.08553574
• Log P: 2.1512508
• 摩尔折射率: 131.8329 cm^3
• 极化性: 46.07166 Å^3
• 极化表面积: 71.42 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: 6
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.94
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7