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

• ChemBase编号: 820742
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)C1CC1)Cc1nccn1C
• InChI: InChI=1S/C14H19N5O2/c1-18-5-4-15-13(18)9-19(6-7-20)14(21)12-8-11(16-17-12)10-2-3-10/h4-5,8,10,20H,2-3,6-7,9H2,1H3,(H,16,17)
• InChIKey: WMCOYHVDSXLYDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.214498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75121456
• LogD (pH = 7.4): -0.22096054
• Log P: -0.2026532
• 摩尔折射率: 78.6717 cm^3
• 极化性: 29.067463 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: -1.15
• LOG S: -1.64
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6