1-(2-methylpropyl)-N-[2-(propan-2-yloxy)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 715120
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCOC(C)C)C(=O)N1CCCC1
• Canonical SMILES: CC(OCCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H36N4O2/c1-15(2)14-25-19-8-7-17(22-9-12-27-16(3)4)13-18(19)20(23-25)21(26)24-10-5-6-11-24/h15-17,22H,5-14H2,1-4H3
• InChIKey: QLGVQUQUYZGQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-[2-(propan-2-yloxy)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2-isopropoxyethyl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-(2-isopropoxyethyl)-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): -0.4608347
• LogD (pH = 7.4): 0.94075036
• Log P: 2.6167846
• 摩尔折射率: 120.5726 cm^3
• 极化性: 41.810432 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: 1.72
• LOG S: -4.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6