2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 622680
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1
• Canonical SMILES: CC(c1cc([nH]n1)C1CCN(CC1)C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C20H29N3O/c1-13(2)18-12-19(22-21-18)15-5-7-23(8-6-15)20(24)11-17-10-14-3-4-16(17)9-14/h3-4,12-17H,5-11H2,1-2H3,(H,21,22)/t14-,16+,17+/m1/s1
• InChIKey: MGRIQVICSUTTCD-PVAVHDDUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-4-(3-isopropyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8145077
• LogD (pH = 7.4): 2.8152924
• Log P: 2.8153024
• 摩尔折射率: 98.0676 cm^3
• 极化性: 37.140797 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.77
• LOG S: -4.81
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4