methyl 4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 614472
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(CN2CCN(c3cc(nc(c3)C)C)CC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H23N5O2/c1-12-8-15(9-13(2)19-12)22-6-4-21(5-7-22)11-14-10-18-20-16(14)17(23)24-3/h8-10H,4-7,11H2,1-3H3,(H,18,20)
• InChIKey: JICGHQGXWPSKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.054386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4403986
• LogD (pH = 7.4): -0.44456062
• Log P: 0.80106795
• 摩尔折射率: 93.5161 cm^3
• 极化性: 34.947586 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.54
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5