2-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase编号: 616183
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(CC(=O)O)CNCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCNCC(C1)CC(=O)O)CC(C)C
• InChI: InChI=1S/C17H28N4O3/c1-4-21-15(9-14(19-21)7-12(2)3)17(24)20-6-5-18-10-13(11-20)8-16(22)23/h9,12-13,18H,4-8,10-11H2,1-3H3,(H,22,23)
• InChIKey: HJZBDFLXAHHCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-6-yl}acetic acid
• IUPAC传统名: {1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1,4-diazepan-6-yl}acetic acid
• 别名: {1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-6-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5579433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8079844
• LogD (pH = 7.4): -1.8182406
• Log P: -1.8055761
• 摩尔折射率: 103.1309 cm^3
• 极化性: 35.105568 Å^3
• 极化表面积: 87.46 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: -0.05
• LOG S: -2.92
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6