N-methyl-5-(4-methylphenyl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 576451
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H22N6O/c1-12(2)24-11-19-22-17(24)10-23(4)18(25)16-9-15(20-21-16)14-7-5-13(3)6-8-14/h5-9,11-12H,10H2,1-4H3,(H,20,21)
• InChIKey: SNLBGARRHUPUQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0662565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7575719
• LogD (pH = 7.4): 1.7567832
• Log P: 1.7576973
• 摩尔折射率: 99.4748 cm^3
• 极化性: 37.33476 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.03
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5