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

• ChemBase编号: 510708
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C)CC(C)C
• InChI: InChI=1S/C19H29N3O/c1-5-22-18(10-17(20-22)8-13(2)3)19(23)21-11-15-7-6-14(4)9-16(15)12-21/h6,10,13,15-16H,5,7-9,11-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: PFPKSYZLRFHIRJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-5-methyl-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): 2.9819162
• LogD (pH = 7.4): 2.9819944
• Log P: 2.9819953
• 摩尔折射率: 106.1099 cm^3
• 极化性: 35.738144 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4