1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 816413
• 分子式: C20H22FN5O2S
• 平均质量: 415.4843832
• 单一同位素质量: 415.14782419
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)C)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C20H22FN5O2S/c1-13-15(19(27)22-8-4-10-29-3)12-24-26(13)20-23-9-7-17(25-20)14-5-6-18(28-2)16(21)11-14/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,22,27)
• InChIKey: BCOGJLMHFOUHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.114551
• LogD (pH = 7.4): 3.11456
• Log P: 3.1145604
• 摩尔折射率: 113.4359 cm^3
• 极化性: 43.11983 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.24
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6