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

• ChemBase编号: 769490
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H38N4O/c1-2-27-21-14-13-19(24-18-11-7-4-3-5-8-12-18)17-20(21)22(25-27)23(28)26-15-9-6-10-16-26/h18-19,24H,2-17H2,1H3
• InChIKey: BAYUNIFKHPIGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclooctyl-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cyclooctyl-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): 0.90944374
• LogD (pH = 7.4): 1.4851071
• Log P: 4.1358585
• 摩尔折射率: 126.1833 cm^3
• 极化性: 44.069668 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: 3.52
• LOG S: -5.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3