N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 574443
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c1(NC(=O)N2C(c3noc(c3)C)CCC2)n(ncc1C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)N1CCCC1c1noc(c1)C)C
• InChI: InChI=1S/C20H22FN5O2/c1-13-11-22-26(12-15-5-3-6-16(21)10-15)19(13)23-20(27)25-8-4-7-18(25)17-9-14(2)28-24-17/h3,5-6,9-11,18H,4,7-8,12H2,1-2H3,(H,23,27)
• InChIKey: VMIXRWRQWKTCCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(5-methylisoxazol-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.71007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2102642
• LogD (pH = 7.4): 3.210315
• Log P: 3.2103157
• 摩尔折射率: 115.3864 cm^3
• 极化性: 38.134853 Å^3
• 极化表面积: 76.19 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: 1.98
• LOG S: -3.69
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4