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

• ChemBase编号: 596101
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc2c(nc1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cnc2c(c1)cccc2)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H31N5O/c1-2-30-23-11-10-20(26-16-18-14-19-8-4-5-9-22(19)27-17-18)15-21(23)24(28-30)25(31)29-12-6-3-7-13-29/h4-5,8-9,14,17,20,26H,2-3,6-7,10-13,15-16H2,1H3
• InChIKey: KPIBDQZJGQDYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(piperidine-1-carbonyl)-N-(quinolin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(piperidine-1-carbonyl)-N-(quinolin-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-(1-piperidinylcarbonyl)-N-(3-quinolinylmethyl)-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): 0.21861503
• LogD (pH = 7.4): 1.5449371
• Log P: 3.3295784
• 摩尔折射率: 134.501 cm^3
• 极化性: 48.12809 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4