(3aR,7aS)-N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 600525
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)Nc2cc(n3cnnc3)ccc2CC)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCc1ccc(cc1NC(=O)N1C[C@@H]2[C@H](C1)CC=CC2)n1cnnc1
• InChI: InChI=1S/C19H23N5O/c1-2-14-7-8-17(24-12-20-21-13-24)9-18(14)22-19(25)23-10-15-5-3-4-6-16(15)11-23/h3-4,7-9,12-13,15-16H,2,5-6,10-11H2,1H3,(H,22,25)/t15-,16+
• InChIKey: HJCUUXNCZNBHSD-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.286489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2845628
• LogD (pH = 7.4): 2.2846963
• Log P: 2.2846985
• 摩尔折射率: 112.1985 cm^3
• 极化性: 37.342552 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.98
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3