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

• ChemBase编号: 360094
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21FN4O/c22-18-8-4-3-7-17(18)19-13-20(25-24-19)21(27)23-10-12-26-11-9-15-5-1-2-6-16(15)14-26/h1-8,13H,9-12,14H2,(H,23,27)(H,24,25)
• InChIKey: HWIAIDPYGMDGET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.0865018
• 摩尔折射率: 104.5199 cm^3
• 极化性: 40.09952 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.086392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2780789
• LogD (pH = 7.4): 2.8898826

Provided by Chembridge

• Log P: 2.51
• LOG S: -4.0
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2