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

• ChemBase编号: 419595
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(cs1)C)C)c1nc(c2occc2)ccn1
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C18H16N6O2S/c1-11-10-27-16(22-11)9-20-17(25)13-8-21-24(12(13)2)18-19-6-5-14(23-18)15-4-3-7-26-15/h3-8,10H,9H2,1-2H3,(H,20,25)
• InChIKey: BMKIIXLNHUABSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.295951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7691853
• LogD (pH = 7.4): 1.76934
• Log P: 1.7693425
• 摩尔折射率: 101.0494 cm^3
• 极化性: 38.39147 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.66
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5