5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 492913
• 分子式: C23H22N6O2S
• 平均质量: 446.52478
• 单一同位素质量: 446.15249497
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(cs1)C)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C23H22N6O2S/c1-14-13-32-20(27-14)12-25-22(30)17-11-26-29(21(17)15-7-8-15)23-24-10-9-18(28-23)16-5-3-4-6-19(16)31-2/h3-6,9-11,13,15H,7-8,12H2,1-2H3,(H,25,30)
• InChIKey: QWGSNAPOGXROBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.26
• LOG S: -6.64
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 122.3151 cm^3
• 极化性: 46.95803 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.1973715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.975039
• LogD (pH = 7.4): 2.9751914
• Log P: 2.975194