N-(2-hydroxyethyl)-1-methyl-3-(2-methylpropyl)-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 497024
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(nn1C)CC(C)C)CCO
• InChI: InChI=1S/C14H25N3O2/c1-5-6-17(7-8-18)14(19)13-10-12(9-11(2)3)15-16(13)4/h10-11,18H,5-9H2,1-4H3
• InChIKey: AHNBUOUCNMDIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-3-(2-methylpropyl)-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-methyl-5-(2-methylpropyl)-N-propylpyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-3-isobutyl-1-methyl-N-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3717371
• LogD (pH = 7.4): 1.3718204
• Log P: 1.3718215
• 摩尔折射率: 87.6436 cm^3
• 极化性: 28.862474 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.57
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7