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

• ChemBase编号: 509138
• 分子式: C15H21N7O3
• 平均质量: 347.37234
• 单一同位素质量: 347.17058757
• SMILES: N1(C(=O)CCn2ncnc2)CC(C(=O)O)CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)CCn1cncn1)Cc1c[nH]cn1
• InChI: InChI=1S/C15H21N7O3/c23-14(1-2-22-11-17-10-19-22)21-4-3-20(6-12(7-21)15(24)25)8-13-5-16-9-18-13/h5,9-12H,1-4,6-8H2,(H,16,18)(H,24,25)
• InChIKey: SBIGGYCOVAIRGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0171876
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7036173
• LogD (pH = 7.4): -4.195779
• Log P: -3.7242846
• 摩尔折射率: 100.4713 cm^3
• 极化性: 33.72112 Å^3
• 极化表面积: 120.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.27
• LOG S: -1.1
• 极化表面积: 120.24 Å^2
• 可自由旋转的化学键: 6