5-cyclopropyl-N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 371400
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C12H19N3O3/c1-8-10(11(15-14-8)9-2-3-9)12(17)13-4-6-18-7-5-16/h9,16H,2-7H2,1H3,(H,13,17)(H,14,15)
• InChIKey: IWMCSOLFYJMTBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.990372
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.631136
• LogD (pH = 7.4): -0.63074565
• Log P: -0.63063055
• 摩尔折射率: 67.9909 cm^3
• 极化性: 25.207481 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 0.18
• LOG S: -2.51
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7