1-(1H-imidazol-2-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 715546
• 分子式: C14H19N7O3
• 平均质量: 333.34576
• 单一同位素质量: 333.1549375
• SMILES: N1(C(=O)Cn2ncnc2)CC(C(=O)O)CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCN(CC(C1)C(=O)O)Cc1[nH]ccn1)Cn1ncnc1
• InChI: InChI=1S/C14H19N7O3/c22-13(8-21-10-15-9-18-21)20-4-3-19(5-11(6-20)14(23)24)7-12-16-1-2-17-12/h1-2,9-11H,3-8H2,(H,16,17)(H,23,24)
• InChIKey: MYSKYRHELUTYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9156168
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6455028
• LogD (pH = 7.4): -4.4494615
• Log P: -3.630692
• 摩尔折射率: 95.6211 cm^3
• 极化性: 31.897459 Å^3
• 极化表面积: 120.24 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: 7
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.49
• 极化表面积: 120.24 Å^2
• 可自由旋转的化学键: 5