1-(1H-imidazol-4-ylmethyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 408252
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: n1nc(c[nH]1)CN1CC(C(=O)O)CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)Cc1c[nH]nn1)Cc1c[nH]cn1
• InChI: InChI=1S/C13H19N7O2/c21-13(22)10-5-19(7-11-3-14-9-15-11)1-2-20(6-10)8-12-4-16-18-17-12/h3-4,9-10H,1-2,5-8H2,(H,14,15)(H,21,22)(H,16,17,18)
• InChIKey: MTYBMYYFKRIWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9586604
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.6518073
• LogD (pH = 7.4): -3.5121644
• Log P: -3.442919
• 摩尔折射率: 80.0591 cm^3
• 极化性: 30.308134 Å^3
• 极化表面积: 114.03 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: 3
• Log P: -1.77
• LOG S: -3.29
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 5