1-ethyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 471744
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(nn1CC)C(C)C)Cc1nccn1C
• InChI: InChI=1S/C16H25N5O2/c1-5-21-14(10-13(18-21)12(2)3)16(23)20(8-9-22)11-15-17-6-7-19(15)4/h6-7,10,12,22H,5,8-9,11H2,1-4H3
• InChIKey: GHBRSOZOUCKMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(2-hydroxyethyl)-5-isopropyl-N-[(1-methylimidazol-2-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-(2-hydroxyethyl)-3-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.014924289
• LogD (pH = 7.4): 0.54588395
• Log P: 0.56354326
• 摩尔折射率: 100.3356 cm^3
• 极化性: 33.36705 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.43
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7