N,1-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 654581
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(CCCc1nccn1C)C)C)C
• InChI: InChI=1S/C17H27N5O/c1-13(2)11-14-12-15(22(5)19-14)17(23)21(4)9-6-7-16-18-8-10-20(16)3/h8,10,12-13H,6-7,9,11H2,1-5H3
• InChIKey: ZLDDJCCBACISOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[3-(1-methylimidazol-2-yl)propyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87746584
• LogD (pH = 7.4): 1.5725604
• Log P: 1.6111127
• 摩尔折射率: 103.3242 cm^3
• 极化性: 34.56312 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 0.23
• LOG S: -3.02
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7