1-(cyclopentylcarbamoyl)-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 458754
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C(=O)(N1CC(C(=O)O)CN(CC1)CCc1c[nH]nc1)NC1CCCC1
• Canonical SMILES: OC(=O)C1CN(CCc2cn[nH]c2)CCN(C1)C(=O)NC1CCCC1
• InChI: InChI=1S/C17H27N5O3/c23-16(24)14-11-21(6-5-13-9-18-19-10-13)7-8-22(12-14)17(25)20-15-3-1-2-4-15/h9-10,14-15H,1-8,11-12H2,(H,18,19)(H,20,25)(H,23,24)
• InChIKey: TZYGERZCYJNPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylcarbamoyl)-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(cyclopentylcarbamoyl)-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(cyclopentylamino)carbonyl]-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4560688
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2250273
• LogD (pH = 7.4): -2.2757423
• Log P: -2.2244053
• 摩尔折射率: 94.1919 cm^3
• 极化性: 35.82458 Å^3
• 极化表面积: 101.56 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: 5
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.57
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 5