3-(6-hydroxy-4-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}-1,4-diazepan-1-yl)propanoic acid

• ChemBase编号: 397233
• 分子式: C14H23N5O4
• 平均质量: 325.36352
• 单一同位素质量: 325.17500424
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(CN(CCC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)CCC(=O)O)CC(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C14H23N5O4/c1-17-7-11(6-15-17)16-13(21)10-19-5-4-18(3-2-14(22)23)8-12(20)9-19/h6-7,12,20H,2-5,8-10H2,1H3,(H,16,21)(H,22,23)
• InChIKey: VDZFKQAQASWEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-hydroxy-4-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}-1,4-diazepan-1-yl)propanoic acid
• IUPAC传统名: 3-(6-hydroxy-4-{[(1-methylpyrazol-4-yl)carbamoyl]methyl}-1,4-diazepan-1-yl)propanoic acid
• 别名: 3-(6-hydroxy-4-{2-[(1-methyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-1,4-diazepan-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5254955
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.2685738
• LogD (pH = 7.4): -4.284881
• Log P: -4.2663546
• 摩尔折射率: 96.05 cm^3
• 极化性: 32.07565 Å^3
• 极化表面积: 110.93 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: 7
• 质子供体: 3
• Log P: -0.89
• LOG S: -2.12
• 极化表面积: 110.93 Å^2
• 可自由旋转的化学键: 6