N-[1-(1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 568508
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN2[C@H]3C[C@H](C2)CC3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)CCN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C21H31N5O2/c27-20(8-12-25-14-15-1-4-18(25)13-15)24-10-6-17(7-11-24)26-19(5-9-22-26)23-21(28)16-2-3-16/h5,9,15-18H,1-4,6-8,10-14H2,(H,23,28)/t15-,18-/m1/s1
• InChIKey: VQEZJGXLYPKTED-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-[1-(1-{3-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-4-piperidinyl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.729531
• LogD (pH = 7.4): -1.5782231
• Log P: 0.6916883
• 摩尔折射率: 118.8798 cm^3
• 极化性: 41.31896 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.41
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6