1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 565474
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C18H24N4O2/c1-12-3-4-13(2)16(7-12)17-14(9-20-21-17)10-22-6-5-19-8-15(11-22)18(23)24/h3-4,7,9,15,19H,5-6,8,10-11H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: NVPRBXKAKJFAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid
• 别名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7568746
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7605399
• LogD (pH = 7.4): -0.31053504
• Log P: -0.15829085
• 摩尔折射率: 94.731 cm^3
• 极化性: 37.337418 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.01
• LOG S: -5.38
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4