N-(3-methylbutyl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 526743
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCC(C)C)C(=O)N1CCCC1
• Canonical SMILES: CC(CCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H36N4O/c1-15(2)9-10-22-17-7-8-19-18(13-17)20(23-25(19)14-16(3)4)21(26)24-11-5-6-12-24/h15-17,22H,5-14H2,1-4H3
• InChIKey: AJRJLBNWSQACEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutyl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(3-methylbutyl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-(3-methylbutyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2864038
• LogD (pH = 7.4): 1.0450158
• Log P: 3.5012953
• 摩尔折射率: 118.7839 cm^3
• 极化性: 41.11478 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5