1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 593656
• 分子式: C26H25FN6O
• 平均质量: 456.5147032
• 单一同位素质量: 456.20738767
• SMILES: n1(c(c(cn1)C(=O)NCc1cc2c(N(CCC2)C)cc1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccccc1F)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C26H25FN6O/c1-17-21(25(34)29-15-18-9-10-24-19(14-18)6-5-13-32(24)2)16-30-33(17)26-28-12-11-23(31-26)20-7-3-4-8-22(20)27/h3-4,7-12,14,16H,5-6,13,15H2,1-2H3,(H,29,34)
• InChIKey: YVHRANYBIDBIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.621608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4855714
• LogD (pH = 7.4): 4.579628
• Log P: 4.5809693
• 摩尔折射率: 132.0872 cm^3
• 极化性: 49.294407 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -7.65
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5