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

• ChemBase编号: 405750
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(F)ccc1)C)c1nc(c2occc2)ccn1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C20H16FN5O2/c1-13-16(19(27)23-11-14-4-2-5-15(21)10-14)12-24-26(13)20-22-8-7-17(25-20)18-6-3-9-28-18/h2-10,12H,11H2,1H3,(H,23,27)
• InChIKey: VVEVUPILGWEVEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.530682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.048706
• LogD (pH = 7.4): 3.0487146
• Log P: 3.048715
• 摩尔折射率: 102.1389 cm^3
• 极化性: 38.492455 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: 3.1
• LOG S: -6.05
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5