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

• ChemBase编号: 481254
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: N1(C(=O)Nc2cc(c(n3ncnc3)cc2)Cl)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1ccc(c(c1)Cl)n1cncn1
• InChI: InChI=1S/C17H18ClN5O/c18-15-7-14(5-6-16(15)23-11-19-10-20-23)21-17(24)22-8-12-3-1-2-4-13(12)9-22/h1-2,5-7,10-13H,3-4,8-9H2,(H,21,24)/t12-,13+
• InChIKey: SLXPMCXMENTLKJ-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.527244
• LogD (pH = 7.4): 2.527338
• Log P: 2.5273392
• 摩尔折射率: 96.7323 cm^3
• 极化性: 35.62359 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2