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

• ChemBase编号: 444000
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(nc(c1)C)c1ccccc1)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(nn1c1ccccc1)C
• InChI: InChI=1S/C19H22N4O/c1-14-11-18(23(21-14)17-9-3-2-4-10-17)20-19(24)22-12-15-7-5-6-8-16(15)13-22/h2-6,9-11,15-16H,7-8,12-13H2,1H3,(H,20,24)/t15-,16+
• InChIKey: XOVWMFWXMNTYSI-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.922087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8302467
• LogD (pH = 7.4): 2.8304713
• Log P: 2.8304753
• 摩尔折射率: 96.5982 cm^3
• 极化性: 36.378376 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: 3.64
• LOG S: -4.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2