ethyl 4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 727190
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C20H29N5O3/c1-3-28-20(27)19-16(11-21-23-19)12-24-8-9-25(18(14-24)7-10-26)13-17-6-4-5-15(2)22-17/h4-6,11,18,26H,3,7-10,12-14H2,1-2H3,(H,21,23)
• InChIKey: BXRFMAGKNDBINY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9657545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6405398
• LogD (pH = 7.4): 0.6470581
• Log P: 0.76134896
• 摩尔折射率: 108.093 cm^3
• 极化性: 41.555424 Å^3
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.78
• LOG S: -1.93
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 7