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

• ChemBase编号: 527053
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CC)CC)C(=O)N1CCCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCCC1)CC
• InChI: InChI=1S/C20H34N4O/c1-5-22(6-2)16-9-10-18-17(13-16)19(21-24(18)14-15(3)4)20(25)23-11-7-8-12-23/h15-16H,5-14H2,1-4H3
• InChIKey: DZKMRAWFLKAASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,N-diethyl-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N-diethyl-1-isobutyl-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: 0
• LogD (pH = 5.5): -0.3785086
• LogD (pH = 7.4): 0.96143895
• Log P: 2.987041
• 摩尔折射率: 115.1536 cm^3
• 极化性: 39.272865 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2