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

• ChemBase编号: 740692
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H24N4O3/c1-10-13(11(2)18-17-10)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: GHDWBUFBXNZPHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1635737
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0286012
• LogD (pH = 7.4): -3.0255706
• Log P: -3.0170672
• 摩尔折射率: 83.3144 cm^3
• 极化性: 31.643429 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