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

• ChemBase编号: 480273
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)C1NCC=C1
• Canonical SMILES: O=C(C1C=CCN1)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O/c1-11-9-19-21(10-12-4-2-5-13(17)8-12)15(11)20-16(22)14-6-3-7-18-14/h2-6,8-9,14,18H,7,10H2,1H3,(H,20,22)
• InChIKey: HMQFVIXBUIXVIA-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-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.489334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.80320966
• LogD (pH = 7.4): 0.73495173
• Log P: 2.1848013
• 摩尔折射率: 95.1771 cm^3
• 极化性: 30.88964 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.27
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4