2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 785176
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(c2nc(n[nH]2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H19N7O/c1-11-17-16(19-18-11)12-6-8-22(9-7-12)15(24)10-23-20-13-4-2-3-5-14(13)21-23/h2-5,12H,6-10H2,1H3,(H,17,18,19)
• InChIKey: AJELCLPNWHAZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 2-{2-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 9.136827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3799117
• LogD (pH = 7.4): 1.3724536
• Log P: 1.3801199
• 摩尔折射率: 101.0192 cm^3
• 极化性: 34.424477 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.67
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3