methyl 4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 785662
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C18H24N4O2/c1-13-6-4-5-7-16(13)22-9-8-21(14(2)11-22)12-15-10-19-20-17(15)18(23)24-3/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,19,20)
• InChIKey: GTVILDUMKCYXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0008583
• LogD (pH = 7.4): 3.0192122
• Log P: 3.07639
• 摩尔折射率: 95.95 cm^3
• 极化性: 35.914375 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.41
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5