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

• ChemBase编号: 708951
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)CC2CC2)CC(C(=O)O)CN(CC1)CCc1c[nH]nc1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)CC1CC1)CCc1c[nH]nc1
• InChI: InChI=1S/C16H24N4O3/c21-15(7-12-1-2-12)20-6-5-19(10-14(11-20)16(22)23)4-3-13-8-17-18-9-13/h8-9,12,14H,1-7,10-11H2,(H,17,18)(H,22,23)
• InChIKey: WPSNODHQIFAWQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4000793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5039196
• LogD (pH = 7.4): -2.551686
• Log P: -2.5034597
• 摩尔折射率: 86.1796 cm^3
• 极化性: 32.838955 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.09
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6