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

• ChemBase编号: 444163
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1(c(c(cn1)C(=O)NCc1ccccc1)C)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccco1)NCc1ccccc1
• InChI: InChI=1S/C20H17N5O2/c1-14-16(19(26)22-12-15-6-3-2-4-7-15)13-23-25(14)20-21-10-9-17(24-20)18-8-5-11-27-18/h2-11,13H,12H2,1H3,(H,22,26)
• InChIKey: RKWTXTHPEWWLHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.906004
• LogD (pH = 7.4): 2.9060128
• Log P: 2.906013
• 摩尔折射率: 101.9225 cm^3
• 极化性: 38.817806 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.69
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5