1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(furan-2-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 617726
• 分子式: C23H17FN6O2S
• 平均质量: 460.4834832
• 单一同位素质量: 460.11177303
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)c1occc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccccc1F)Cc1cscn1
• InChI: InChI=1S/C23H17FN6O2S/c1-29(12-15-13-33-14-26-15)22(31)17-11-27-30(21(17)20-7-4-10-32-20)23-25-9-8-19(28-23)16-5-2-3-6-18(16)24/h2-11,13-14H,12H2,1H3
• InChIKey: AQJMYRNEFUIUKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3801765
• LogD (pH = 7.4): 3.380319
• Log P: 3.380321
• 摩尔折射率: 121.5858 cm^3
• 极化性: 47.289875 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.38
• LOG S: -5.25
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6