N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 589548
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C20H30N6O/c1-16-12-19(26(23-16)18-7-3-2-4-8-18)22-20(27)25-10-5-6-17(14-25)13-24-11-9-21-15-24/h9,11-12,15,17-18H,2-8,10,13-14H2,1H3,(H,22,27)
• InChIKey: SYGCTZDVRSOQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-cyclohexyl-5-methylpyrazol-3-yl)-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.205372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6567098
• LogD (pH = 7.4): 2.1214156
• Log P: 2.1898005
• 摩尔折射率: 117.2452 cm^3
• 极化性: 40.051502 Å^3
• 极化表面积: 67.98 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.91
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4