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

• ChemBase编号: 864241
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-2-25-19-12-11-17(22-16-9-5-3-6-10-16)15-18(19)20(23-25)21(26)24-13-7-4-8-14-24/h16-17,22H,2-15H2,1H3
• InChIKey: HJPRYIIXUALSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclohexyl-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cyclohexyl-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): 0.023594014
• LogD (pH = 7.4): 0.660341
• Log P: 3.2467213
• 摩尔折射率: 116.9813 cm^3
• 极化性: 40.38603 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: 2.4
• LOG S: -5.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3