N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 445102
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(C(c1ccncc1)C)C)CCc1ccccc1
• Canonical SMILES: O=C(N(C(c1ccncc1)C)C)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-16(19-9-12-22-13-10-19)24(3)20(27)15-26-21(28)25(17(2)23-26)14-11-18-7-5-4-6-8-18/h4-10,12-13,16H,11,14-15H2,1-3H3
• InChIKey: VCGDTBNJCLIUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(pyridin-4-yl)ethyl]acetamide
• 别名: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(4-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.9408008
• Log P: 1.9423965
• 摩尔折射率: 106.9013 cm^3
• 极化性: 40.988953 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.5339775
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.834176

Provided by Chembridge

• Log P: 0.08
• LOG S: -2.04
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0