N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 482086
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c([nH]nc1CNC(=O)c1cc(CCC(O)(C)C)ccc1)N
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H21N5O2/c1-15(2,22)7-6-10-4-3-5-11(8-10)13(21)17-9-12-18-14(16)20-19-12/h3-5,8,22H,6-7,9H2,1-2H3,(H,17,21)(H3,16,18,19,20)
• InChIKey: PRROZHQPPSOSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.367637
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.2371997
• LogD (pH = 7.4): 1.209976
• Log P: 1.2532998
• 摩尔折射率: 86.4205 cm^3
• 极化性: 31.433052 Å^3
• 极化表面积: 116.92 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: 4
• 质子供体: 4
• Log P: 0.15
• LOG S: -2.85
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 6