2-(1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 686466
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ccccc1C(=O)N
• InChI: InChI=1S/C15H15N7O2/c1-21-17-7-13(20-21)19-14(23)9-22-8-10(6-18-22)11-4-2-3-5-12(11)15(16)24/h2-8H,9H2,1H3,(H2,16,24)(H,19,20,23)
• InChIKey: AWJLUMUPQGAVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 2-(1-{[(2-methyl-1,2,3-triazol-4-yl)carbamoyl]methyl}pyrazol-4-yl)benzamide
• 别名: 2-(1-{2-[(2-methyl-2H-1,2,3-triazol-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.8276825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15782793
• LogD (pH = 7.4): 0.15771957
• Log P: 0.1578742
• 摩尔折射率: 111.6834 cm^3
• 极化性: 33.10554 Å^3
• 极化表面积: 120.72 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: 2
• Log P: -0.51
• LOG S: -2.44
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 5