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

• ChemBase编号: 753804
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)Nc2[nH]c(nn2)c2cc(ccc2)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1nnc([nH]1)c1cccc(c1)C
• InChI: InChI=1S/C19H26N6O2/c1-4-5-9-15-17(26)24(3)10-11-25(15)19(27)21-18-20-16(22-23-18)14-8-6-7-13(2)12-14/h6-8,12,15H,4-5,9-11H2,1-3H3,(H2,20,21,22,23,27)
• InChIKey: MFAKHLHXZBQHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-methyl-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-4-methyl-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-4-methyl-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7936277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.393573
• LogD (pH = 7.4): 2.26878
• Log P: 2.3955746
• 摩尔折射率: 116.1293 cm^3
• 极化性: 39.541042 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: 4.1
• LOG S: -5.4
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5