N-butyl-2-{N-methyl-1-[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}acetamide

• ChemBase编号: 315129
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(cnnc1)c1ccc(C(=O)N(CC(=O)NCCCC)C)cc1
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C16H21N5O2/c1-3-4-9-17-15(22)10-20(2)16(23)13-5-7-14(8-6-13)21-11-18-19-12-21/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,17,22)
• InChIKey: AHYBWOPDDPACPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{N-methyl-1-[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}acetamide
• IUPAC传统名: N-butyl-2-{N-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]formamido}acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.262169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29243097
• LogD (pH = 7.4): 0.29256514
• Log P: 0.29256684
• 摩尔折射率: 99.7715 cm^3
• 极化性: 33.474003 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.82
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7