1-(2-methoxyphenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 419354
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H22N6O2/c1-13(2)23-12-19-21-17(23)11-22(3)18(25)14-9-20-24(10-14)15-7-5-6-8-16(15)26-4/h5-10,12-13H,11H2,1-4H3
• InChIKey: OQDIYKCJVDFESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)-N-methylpyrazole-4-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.915045
• LogD (pH = 7.4): 0.91516095
• Log P: 0.9151624
• 摩尔折射率: 100.9294 cm^3
• 极化性: 37.430546 Å^3
• 极化表面积: 78.07 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: 0.88
• LOG S: -2.54
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6