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

• ChemBase编号: 785405
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CN(CCC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)CCC(=O)O)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H24N4O3/c23-16-12-21(7-6-17(24)25)8-9-22(13-16)11-15-10-19-20-18(15)14-4-2-1-3-5-14/h1-5,10,16,23H,6-9,11-13H2,(H,19,20)(H,24,25)
• InChIKey: NBDAXELFVBNQBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.500172
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6590337
• LogD (pH = 7.4): -1.552053
• Log P: -1.5515083
• 摩尔折射率: 95.8489 cm^3
• 极化性: 38.10639 Å^3
• 极化表面积: 92.69 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: 6
• 质子供体: 3
• Log P: 0.69
• LOG S: -4.37
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6