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

• ChemBase编号: 747686
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21FN4O/c22-18-7-3-6-16(12-18)20-19(13-24-25-20)21(27)23-9-11-26-10-8-15-4-1-2-5-17(15)14-26/h1-7,12-13H,8-11,14H2,(H,23,27)(H,24,25)
• InChIKey: ZFSWEYGYQQIIQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.689834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1807684
• LogD (pH = 7.4): 2.8690217
• Log P: 3.31053
• 摩尔折射率: 104.6424 cm^3
• 极化性: 40.093292 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.15
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5