4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 681878
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(C(=O)O)NCCN(C1)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCNC(C1)C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-24-16-4-3-13(9-14(16)11-21-7-2-5-19-21)10-20-8-6-18-15(12-20)17(22)23/h2-5,7,9,15,18H,6,8,10-12H2,1H3,(H,22,23)
• InChIKey: HGRNSQNKRPHFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid
• 别名: 4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.74708706
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4283593
• LogD (pH = 7.4): -1.4306525
• Log P: -1.4265715
• 摩尔折射率: 101.1652 cm^3
• 极化性: 34.902412 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 0.6
• LOG S: -4.19
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6