N-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 400617
• 分子式: C15H12F2N6O2
• 平均质量: 346.2915864
• 单一同位素质量: 346.09898009
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H12F2N6O2/c16-11-2-1-9(3-12(11)17)4-20-14(24)10-5-19-13(22-15(10)25)6-23-8-18-7-21-23/h1-3,5,7-8H,4,6H2,(H,20,24)(H,19,22,25)
• InChIKey: VZMRQPCNVGAXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(3,4-difluorobenzyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.775569
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8555402
• LogD (pH = 7.4): 1.8555754
• Log P: 1.8557557
• 摩尔折射率: 96.238 cm^3
• 极化性: 30.306293 Å^3
• 极化表面积: 105.82 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: 2
• Log P: 0.58
• LOG S: -2.22
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5