3-cyclohexyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 550508
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OCCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1nccn1C
• InChI: InChI=1S/C17H25N5O2/c1-21-8-7-18-15(21)12-22(9-10-23)17(24)14-11-19-20-16(14)13-5-3-2-4-6-13/h7-8,11,13,23H,2-6,9-10,12H2,1H3,(H,19,20)
• InChIKey: PJCHLXQJZCDZBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.146048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48436755
• LogD (pH = 7.4): 1.0153004
• Log P: 1.0330383
• 摩尔折射率: 92.4943 cm^3
• 极化性: 34.559837 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.42
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6