5-(2,4-difluorophenoxymethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 374998
• 分子式: C16H13F2N5O3
• 平均质量: 361.3029264
• 单一同位素质量: 361.09864574
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C16H13F2N5O3/c17-9-1-2-14(12(18)3-9)26-7-11-4-13(23-22-11)16(25)19-6-10-5-15(24)21-8-20-10/h1-5,8H,6-7H2,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: OHHUYYNATWNWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105826
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6830224
• LogD (pH = 7.4): 1.6748717
• Log P: 1.6831301
• 摩尔折射率: 87.7837 cm^3
• 极化性: 31.935448 Å^3
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.09
• LOG S: -2.21
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6