5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 849258
• 分子式: C23H20FN5O2S
• 平均质量: 449.5006032
• 单一同位素质量: 449.13217413
• SMILES: n1(c(c(cn1)C(=O)NCc1cscc1)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1cscc1
• InChI: InChI=1S/C23H20FN5O2S/c1-31-20-5-4-16(10-18(20)24)19-6-8-25-23(28-19)29-21(15-2-3-15)17(12-27-29)22(30)26-11-14-7-9-32-13-14/h4-10,12-13,15H,2-3,11H2,1H3,(H,26,30)
• InChIKey: PRNBGRAWLKQDSU-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-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.400792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0350013
• LogD (pH = 7.4): 4.035008
• Log P: 4.0350084
• 摩尔折射率: 120.5104 cm^3
• 极化性: 45.743942 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -7.01
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6