N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 590786
• 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(n2nc(cc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C20H30N6O/c1-14-11-16(3)25(22-14)18-9-10-24(13-18)20(27)21-19-12-15(2)23-26(19)17-7-5-4-6-8-17/h11-12,17-18H,4-10,13H2,1-3H3,(H,21,27)
• InChIKey: HTBFAYWAKGXTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-cyclohexyl-5-methylpyrazol-3-yl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carboxamide
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.199236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2779984
• LogD (pH = 7.4): 2.2812269
• Log P: 2.2812688
• 摩尔折射率: 128.4537 cm^3
• 极化性: 39.888763 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.48
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3