N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 667022
• 分子式: C14H13ClN6O
• 平均质量: 316.74562
• 单一同位素质量: 316.08393675
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)c1ncn[nH]1
• Canonical SMILES: Cc1cnn(c1NC(=O)c1ncn[nH]1)Cc1ccccc1Cl
• InChI: InChI=1S/C14H13ClN6O/c1-9-6-18-21(7-10-4-2-3-5-11(10)15)13(9)19-14(22)12-16-8-17-20-12/h2-6,8H,7H2,1H3,(H,19,22)(H,16,17,20)
• InChIKey: RNYCQJAQORUGEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2H-1,2,4-triazole-3-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.859971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2666621
• LogD (pH = 7.4): 1.133693
• Log P: 2.41943
• 摩尔折射率: 96.5455 cm^3
• 极化性: 30.747248 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.9
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4