2-(3,5-dimethyl-4-{[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 481099
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCC(CC1)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H32N4O/c1-17-22(18(2)26(23-17)13-14-27)16-24-10-8-21(9-11-24)25-12-7-19-5-3-4-6-20(19)15-25/h3-6,21,27H,7-16H2,1-2H3
• InChIKey: YMPKBVTWKFYLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-4-{[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-3,5-dimethylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3312876
• LogD (pH = 7.4): 0.2127262
• Log P: 1.7744999
• 摩尔折射率: 122.9109 cm^3
• 极化性: 42.569523 Å^3
• 极化表面积: 44.53 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: 2.34
• LOG S: -2.88
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5