3-(4-hydroxyphenyl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 433186
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1[nH]nc(c1)c1ccc(cc1)O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15(13-26-11-10-16-4-2-3-5-18(16)14-26)23-22(28)21-12-20(24-25-21)17-6-8-19(27)9-7-17/h2-9,12,15,27H,10-11,13-14H2,1H3,(H,23,28)(H,24,25)
• InChIKey: ZWEHMWSJRVYCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.161254
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.94851035
• LogD (pH = 7.4): 2.6659088
• Log P: 2.968445
• 摩尔折射率: 110.7032 cm^3
• 极化性: 42.898773 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.58
• LOG S: -2.71
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5