4-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid

• ChemBase编号: 666719
• 分子式: C14H21ClN4O4
• 平均质量: 344.79394
• 单一同位素质量: 344.12513285
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(CN(C(=O)CCC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCC(=O)O)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C14H21ClN4O4/c1-9-14(15)11(17-16-9)8-18-4-5-19(7-10(20)6-18)12(21)2-3-13(22)23/h10,20H,2-8H2,1H3,(H,16,17)(H,22,23)
• InChIKey: QDSJPBKUUCIUKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid
• IUPAC传统名: 4-{4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid
• 别名: 4-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid

理论计算性质

JChem

• Acid pKa: 4.022095
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6807735
• LogD (pH = 7.4): -3.9866962
• Log P: -2.565098
• 摩尔折射率: 84.739 cm^3
• 极化性: 32.5308 Å^3
• 极化表面积: 109.76 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: 6
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.55
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 5