2-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase编号: 853125
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(CC(=O)O)CNCC1)C)C
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C15H24N4O3/c1-10-11(2)17-18-13(10)3-4-14(20)19-6-5-16-8-12(9-19)7-15(21)22/h12,16H,3-9H2,1-2H3,(H,17,18)(H,21,22)
• InChIKey: DFUWVOQSTYTFMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8740318
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7639697
• LogD (pH = 7.4): -2.76988
• Log P: -2.7585793
• 摩尔折射率: 83.3403 cm^3
• 极化性: 31.646313 Å^3
• 极化表面积: 98.32 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: 0.37
• LOG S: -1.76
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5