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

• ChemBase编号: 675783
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCOC(C)C)C(=O)NCc1sccc1
• Canonical SMILES: CC(OCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C19H28N4O2S/c1-13(2)25-9-8-20-14-6-7-17-16(11-14)18(22-23(17)3)19(24)21-12-15-5-4-10-26-15/h4-5,10,13-14,20H,6-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: DQJFLIASCLPKTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.126083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6980151
• LogD (pH = 7.4): 0.7020312
• Log P: 2.3803625
• 摩尔折射率: 115.8932 cm^3
• 极化性: 39.75384 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -5.08
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7