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

• ChemBase编号: 783746
• 分子式: C23H21FN6O2S
• 平均质量: 464.5152432
• 单一同位素质量: 464.14307316
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(cs1)C)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C23H21FN6O2S/c1-13-12-33-20(28-13)11-26-22(31)16-10-27-30(21(16)14-3-4-14)23-25-8-7-18(29-23)15-5-6-19(32-2)17(24)9-15/h5-10,12,14H,3-4,11H2,1-2H3,(H,26,31)
• InChIKey: GQFPIJGSGVXOMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1973715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1177409
• LogD (pH = 7.4): 3.1178932
• Log P: 3.1178958
• 摩尔折射率: 122.5315 cm^3
• 极化性: 46.650974 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.82
• LOG S: -7.01
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6