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

• ChemBase编号: 590980
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H20FN5O/c1-12-15-7-2-3-8-17(15)25-18(24-12)11-22-20(27)16-10-23-26-19(16)13-5-4-6-14(21)9-13/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,22,27)(H,23,26)
• InChIKey: HQLFAPCVUXHLDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.651665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2502315
• LogD (pH = 7.4): 3.2480135
• Log P: 3.2504213
• 摩尔折射率: 101.1386 cm^3
• 极化性: 38.472843 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: 3.03
• LOG S: -4.45
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4