N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 691208
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H23N3O/c20-16(15-12-5-1-2-7-14(12)18-19-15)17-13-9-8-10-4-3-6-11(10)13/h10-11,13H,1-9H2,(H,17,20)(H,18,19)/t10-,11-,13-/m0/s1
• InChIKey: UCUJAHCYCRAHDC-GVXVVHGQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.048966
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9414768
• LogD (pH = 7.4): 2.94148
• Log P: 2.9414809
• 摩尔折射率: 79.0944 cm^3
• 极化性: 29.738144 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.59
• LOG S: -3.41
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2