N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 522786
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC1(CCOCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C20H26FN3O2/c1-3-9-24-13-18(15(2)23-24)19(25)22-14-20(7-10-26-11-8-20)16-5-4-6-17(21)12-16/h4-6,12-13H,3,7-11,14H2,1-2H3,(H,22,25)
• InChIKey: YYOJFRMWGBJDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.485466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5622807
• LogD (pH = 7.4): 2.5624144
• Log P: 2.5624163
• 摩尔折射率: 110.8036 cm^3
• 极化性: 37.465343 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.37
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6