N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 599192
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C18H20N6O/c1-12-9-21-24(13(2)14-6-7-14)17(12)22-18(25)15-4-3-5-16(8-15)23-10-19-20-11-23/h3-5,8-11,13-14H,6-7H2,1-2H3,(H,22,25)
• InChIKey: GMXQVRQMSXPACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.234177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0953734
• LogD (pH = 7.4): 2.0955658
• Log P: 2.0955682
• 摩尔折射率: 119.3148 cm^3
• 极化性: 36.116196 Å^3
• 极化表面积: 77.63 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: 0.51
• LOG S: -2.09
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5