1-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide

• ChemBase编号: 442183
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C1(c2nc(nn2CCc2ccccc2)CC2CCN(CC2)C)(CC1)C(=O)N
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)C1(CC1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-25-12-7-17(8-13-25)15-18-23-20(21(10-11-21)19(22)27)26(24-18)14-9-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3,(H2,22,27)
• InChIKey: QUALBTQFAVADBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{5-[(1-methylpiperidin-4-yl)methyl]-2-(2-phenylethyl)-1,2,4-triazol-3-yl}cyclopropane-1-carboxamide
• 别名: 1-[3-[(1-methylpiperidin-4-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.927318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50803345
• LogD (pH = 7.4): 1.179429
• Log P: 2.7056808
• 摩尔折射率: 118.3092 cm^3
• 极化性: 40.825916 Å^3
• 极化表面积: 77.04 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: 1.24
• LOG S: -2.94
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7