N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 575968
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1ccc(n2cnnc2)cc1
• Canonical SMILES: COCC(N(C(=O)c1ccc(cc1)n1cnnc1)C)c1ccccn1
• InChI: InChI=1S/C18H19N5O2/c1-22(17(11-25-2)16-5-3-4-10-19-16)18(24)14-6-8-15(9-7-14)23-12-20-21-13-23/h3-10,12-13,17H,11H2,1-2H3
• InChIKey: BHKOWTCHZUPOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81472266
• LogD (pH = 7.4): 0.8270449
• Log P: 0.8272044
• 摩尔折射率: 105.8167 cm^3
• 极化性: 36.117332 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -1.63
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6