N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 402256
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(C(NC(=O)CCn2c(ncc2)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C)CCn1ccnc1C
• InChI: InChI=1S/C14H21N5O/c1-9(14-10(2)17-18-11(14)3)16-13(20)5-7-19-8-6-15-12(19)4/h6,8-9H,5,7H2,1-4H3,(H,16,20)(H,17,18)
• InChIKey: IEWPMLRANIYWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methylimidazol-1-yl)propanamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.817047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.90577775
• LogD (pH = 7.4): -0.13433932
• Log P: 0.10940971
• 摩尔折射率: 78.3131 cm^3
• 极化性: 29.257866 Å^3
• 极化表面积: 75.6 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: 0.07
• LOG S: -2.58
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5