N-butyl-1-ethyl-N-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 662472
• 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)CCC(C2)N(CCCC)C)C(=O)N1CCCCC1
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H34N4O/c1-4-6-12-22(3)16-10-11-18-17(15-16)19(21-24(18)5-2)20(25)23-13-8-7-9-14-23/h16H,4-15H2,1-3H3
• InChIKey: WGQIUGNOKJEGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-ethyl-N-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-butyl-1-ethyl-N-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-butyl-1-ethyl-N-methyl-3-(1-piperidinylcarbonyl)-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): -0.21387412
• LogD (pH = 7.4): 1.1190072
• Log P: 3.1543975
• 摩尔折射率: 115.1354 cm^3
• 极化性: 39.27289 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: 2.49
• LOG S: -4.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3