(3aR,7aS)-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 646078
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C16H22N4O/c1-19-15(8-14(18-19)11-6-7-11)17-16(21)20-9-12-4-2-3-5-13(12)10-20/h2-3,8,11-13H,4-7,9-10H2,1H3,(H,17,21)/t12-,13+
• InChIKey: PEOJZAWYOWYIMA-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-(5-cyclopropyl-2-methylpyrazol-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.241064
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9519973
• LogD (pH = 7.4): 1.9523085
• Log P: 1.9523132
• 摩尔折射率: 94.5391 cm^3
• 极化性: 30.828142 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2