(3aR,7aS)-2-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 771423
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H19N3OS/c1-19-15(9-14(18-19)16-7-4-8-22-16)17(21)20-10-12-5-2-3-6-13(12)11-20/h2-4,7-9,12-13H,5-6,10-11H2,1H3/t12-,13+
• InChIKey: MYNBDMJZAFYOBS-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.628553
• LogD (pH = 7.4): 2.628556
• Log P: 2.628556
• 摩尔折射率: 100.3654 cm^3
• 极化性: 34.385693 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 1.63
• LOG S: -2.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2