N-[5-(ethylcarbamoyl)-2-methylphenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 855831
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc(C(=O)NCC)ccc2C)CCC1
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)NC(=O)N1CCCC1c1[nH]nc(n1)C)C
• InChI: InChI=1S/C18H24N6O2/c1-4-19-17(25)13-8-7-11(2)14(10-13)21-18(26)24-9-5-6-15(24)16-20-12(3)22-23-16/h7-8,10,15H,4-6,9H2,1-3H3,(H,19,25)(H,21,26)(H,20,22,23)
• InChIKey: TZSNMRTVLBEJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(ethylcarbamoyl)-2-methylphenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[5-(ethylcarbamoyl)-2-methylphenyl]-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-{5-[(ethylamino)carbonyl]-2-methylphenyl}-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.33355
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9845573
• LogD (pH = 7.4): 1.9387746
• Log P: 1.9852262
• 摩尔折射率: 101.8678 cm^3
• 极化性: 36.73895 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.28
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4