3-(2-fluorophenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 601740
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNC(=O)c2[nH]nc(c2)c2ccccc2F)nc2c1CCCC2
• InChI: InChI=1S/C20H20FN5O/c1-12-13-6-3-5-9-16(13)24-19(23-12)11-22-20(27)18-10-17(25-26-18)14-7-2-4-8-15(14)21/h2,4,7-8,10H,3,5-6,9,11H2,1H3,(H,22,27)(H,25,26)
• InChIKey: VLSHPBRDHGJHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.069142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1257915
• LogD (pH = 7.4): 3.1171033
• Log P: 3.1260488
• 摩尔折射率: 101.0161 cm^3
• 极化性: 38.47896 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.31
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4