N-{[(2S,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 491888
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)C2CCCCC2)n[nH]c2c1CCC2
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1n[nH]c2c1CCC2)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C19H27FN4O2/c20-13-9-14(10-21-18(25)12-5-2-1-3-6-12)24(11-13)19(26)17-15-7-4-8-16(15)22-23-17/h12-14H,1-11H2,(H,21,25)(H,22,23)/t13-,14-/m0/s1
• InChIKey: SNWSNZDGEKIGOI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[(2S,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}cyclohexanecarboxamide
• 别名: N-{[(2S,4S)-4-fluoro-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidin-2-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.880954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0773714
• LogD (pH = 7.4): 2.0773752
• Log P: 2.0773754
• 摩尔折射率: 96.5907 cm^3
• 极化性: 36.24197 Å^3
• 极化表面积: 78.09 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: 0.42
• LOG S: -2.2
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4