methyl 4-{4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}benzoate

• ChemBase编号: 658854
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H26N4O2/c1-22-19(15-3-4-15)17(13-21-22)14-23-9-11-24(12-10-23)18-7-5-16(6-8-18)20(25)26-2/h5-8,13,15H,3-4,9-12,14H2,1-2H3
• InChIKey: KVHZIMACHUHXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75049967
• LogD (pH = 7.4): 2.3730838
• Log P: 2.70755
• 摩尔折射率: 114.4211 cm^3
• 极化性: 38.768093 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.99
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6