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

• ChemBase编号: 519531
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1(c(cc(n1)C)CNC(=O)CCc1n[nH]c(c1C)C)C
• Canonical SMILES: O=C(NCc1cc(nn1C)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C14H21N5O/c1-9-7-12(19(4)18-9)8-15-14(20)6-5-13-10(2)11(3)16-17-13/h7H,5-6,8H2,1-4H3,(H,15,20)(H,16,17)
• InChIKey: ZQWYLCUQXCYGEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.137092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5659965
• LogD (pH = 7.4): 0.56706965
• Log P: 0.56708336
• 摩尔折射率: 90.125 cm^3
• 极化性: 29.172981 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: 0.29
• LOG S: -2.77
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5