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

• ChemBase编号: 821607
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)C1N(C(=O)C2CCCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C23H29FN4O2/c1-16-14-25-28(15-17-7-5-10-19(24)13-17)21(16)26-22(29)20-11-6-12-27(20)23(30)18-8-3-2-4-9-18/h5,7,10,13-14,18,20H,2-4,6,8-9,11-12,15H2,1H3,(H,26,29)
• InChIKey: DNFWCTOZBLKPFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.579205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9582932
• LogD (pH = 7.4): 3.9583514
• Log P: 3.9583526
• 摩尔折射率: 125.1366 cm^3
• 极化性: 42.986305 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5