N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 463505
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(nccc1CCC(=O)NC(c1c(ccc(c1)C)C)c1cnccc1)C
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)c1cccnc1)CCc1ccnn1C
• InChI: InChI=1S/C21H24N4O/c1-15-6-7-16(2)19(13-15)21(17-5-4-11-22-14-17)24-20(26)9-8-18-10-12-23-25(18)3/h4-7,10-14,21H,8-9H2,1-3H3,(H,24,26)
• InChIKey: DXJIIICBBMYRDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.125894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.917905
• LogD (pH = 7.4): 2.9812465
• Log P: 2.9821336
• 摩尔折射率: 114.4413 cm^3
• 极化性: 39.284054 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6