1-cyclopentyl-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 342857
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: N1(C(=O)c2[nH]nnc2)CC(C(=O)O)CN(CC1)C1CCCC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1[nH]nnc1)C1CCCC1
• InChI: InChI=1S/C14H21N5O3/c20-13(12-7-15-17-16-12)19-6-5-18(11-3-1-2-4-11)8-10(9-19)14(21)22/h7,10-11H,1-6,8-9H2,(H,21,22)(H,15,16,17)
• InChIKey: FUVQTEFBBWSPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-cyclopentyl-4-(3H-1,2,3-triazole-4-carbonyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-cyclopentyl-4-(1H-1,2,3-triazol-5-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.050745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8803
• LogD (pH = 7.4): -4.0059185
• Log P: -2.785974
• 摩尔折射率: 80.1559 cm^3
• 极化性: 30.05224 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.38
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3