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

• ChemBase编号: 633707
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H36N4O/c1-2-26-20-13-12-18(23-17-10-6-3-4-7-11-17)16-19(20)21(24-26)22(27)25-14-8-5-9-15-25/h17-18,23H,2-16H2,1H3
• InChIKey: JFIQFCCPADIXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cycloheptyl-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cycloheptyl-1-ethyl-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: 1
• LogD (pH = 5.5): 0.4648751
• LogD (pH = 7.4): 1.0405383
• Log P: 3.69129
• 摩尔折射率: 121.5823 cm^3
• 极化性: 42.227642 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3