3-ethyl-4-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 720460
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1(CN2CCCC2)CCCCC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C18H30N4O/c1-3-15-14(2)16(21-20-15)17(23)19-18(9-5-4-6-10-18)13-22-11-7-8-12-22/h3-13H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: UATOBMNWIKWFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.787854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.538792
• LogD (pH = 7.4): 0.92847353
• Log P: 2.764556
• 摩尔折射率: 94.3215 cm^3
• 极化性: 35.6693 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.6
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5