(3aR,7aS)-N-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 579451
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: N1(C(=O)Nc2cn(nc2)Cc2c(F)cccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1cnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C19H21FN4O/c20-18-8-4-3-7-16(18)12-24-13-17(9-21-24)22-19(25)23-10-14-5-1-2-6-15(14)11-23/h1-4,7-9,13-15H,5-6,10-12H2,(H,22,25)/t14-,15+
• InChIKey: MZSRPFQSKMUKJO-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.308575
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8190122
• LogD (pH = 7.4): 2.8189797
• Log P: 2.8190308
• 摩尔折射率: 108.1241 cm^3
• 极化性: 35.371296 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3