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

• ChemBase编号: 832617
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1[nH]ccc1)C
• Canonical SMILES: CN(C(=O)c1ccc[nH]1)Cc1nncn1C(C)C
• InChI: InChI=1S/C12H17N5O/c1-9(2)17-8-14-15-11(17)7-16(3)12(18)10-5-4-6-13-10/h4-6,8-9,13H,7H2,1-3H3
• InChIKey: FBGMJBZXWUGUEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0132118985
• LogD (pH = 7.4): -0.013101189
• Log P: -0.013099591
• 摩尔折射率: 70.7408 cm^3
• 极化性: 25.553429 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.28
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4