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

• ChemBase编号: 385448
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCOC(C)C)C(=O)N(C)C
• Canonical SMILES: CC(OCCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C19H34N4O2/c1-13(2)12-23-17-8-7-15(20-9-10-25-14(3)4)11-16(17)18(21-23)19(24)22(5)6/h13-15,20H,7-12H2,1-6H3
• InChIKey: RYHWXPHTVAUTCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86666167
• LogD (pH = 7.4): 0.5348637
• Log P: 2.2109873
• 摩尔折射率: 113.0316 cm^3
• 极化性: 38.85659 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.09
• LOG S: -3.73
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6