ethyl 4-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 551597
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-2-27-21(26)20-18(12-22-23-20)13-24-10-5-8-19(15-24)25-11-9-16-6-3-4-7-17(16)14-25/h3-4,6-7,12,19H,2,5,8-11,13-15H2,1H3,(H,22,23)
• InChIKey: ZLCDMFZXWYSWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.971278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4492191
• LogD (pH = 7.4): 2.2347627
• Log P: 2.9178824
• 摩尔折射率: 107.8425 cm^3
• 极化性: 41.09129 Å^3
• 极化表面积: 61.46 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -2.58
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4