N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 392926
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1nc(n2cnnc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C18H23N7O/c1-12(2)25-14(4)15(13(3)22-25)9-23(5)18(26)16-7-6-8-17(21-16)24-10-19-20-11-24/h6-8,10-12H,9H2,1-5H3
• InChIKey: CCSHEXKHXRRNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0913179
• LogD (pH = 7.4): 1.09321
• Log P: 1.0932342
• 摩尔折射率: 123.3036 cm^3
• 极化性: 36.880135 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.24
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5