N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 756104
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: n1nc2c(n1C)ccc(C(=O)NC(c1n(cnn1)CC)C)c2
• Canonical SMILES: CCn1cnnc1C(NC(=O)c1ccc2c(c1)nnn2C)C
• InChI: InChI=1S/C14H17N7O/c1-4-21-8-15-18-13(21)9(2)16-14(22)10-5-6-12-11(7-10)17-19-20(12)3/h5-9H,4H2,1-3H3,(H,16,22)
• InChIKey: LPLGGRGCEWFBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.446319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36712778
• LogD (pH = 7.4): 0.3672393
• Log P: 0.36724076
• 摩尔折射率: 94.499 cm^3
• 极化性: 31.19286 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.98
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4