N-(2-methoxyethyl)-6-(4H-1,2,4-triazol-4-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 851481
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cnc(n2cnnc2)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(nc1)n1cnnc1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H23N7O2/c1-13-16(14(2)23(3)22-13)10-24(7-8-27-4)18(26)15-5-6-17(19-9-15)25-11-20-21-12-25/h5-6,9,11-12H,7-8,10H2,1-4H3
• InChIKey: YXGYVEGELZKDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-6-(4H-1,2,4-triazol-4-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-6-(1,2,4-triazol-4-yl)-N-[(trimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-6-(4H-1,2,4-triazol-4-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.11545355
• LogD (pH = 7.4): -0.113005936
• Log P: -0.112974666
• 摩尔折射率: 125.5517 cm^3
• 极化性: 37.596077 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 0
• Log P: -0.96
• LOG S: -2.38
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7