N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 643308
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C18H18FN5O3/c1-22(17(26)14-8-15(25)24(3)18(27)23(14)2)10-12-9-20-21-16(12)11-4-6-13(19)7-5-11/h4-9H,10H2,1-3H3,(H,20,21)
• InChIKey: JNWDTOPFIGWVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.496697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0644102
• LogD (pH = 7.4): 1.0645304
• Log P: 1.0645319
• 摩尔折射率: 97.9642 cm^3
• 极化性: 37.017216 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.82
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4