3-ethyl-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N,4-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 629400
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1[nH]nc(c1C)CC)C
• InChI: InChI=1S/C13H21N3O2/c1-4-10-9(2)11(15-14-10)12(18)16(3)7-13(8-17)5-6-13/h17H,4-8H2,1-3H3,(H,14,15)
• InChIKey: WOMKKAUVCLHNBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.725093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.71844333
• LogD (pH = 7.4): 0.71853626
• Log P: 0.7185577
• 摩尔折射率: 70.8691 cm^3
• 极化性: 26.311136 Å^3
• 极化表面积: 69.22 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: -0.48
• LOG S: -1.93
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5