(1S,4S)-2-[(1-{[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 488197
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c[nH]nc2)CC1)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCC(CC1)Cn1nnc(c1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H27N7O/c27-19(16-8-20-21-9-16)24-5-3-14(4-6-24)11-26-13-17(22-23-26)12-25-10-15-1-2-18(25)7-15/h8-9,13-15,18H,1-7,10-12H2,(H,20,21)/t15-,18-/m0/s1
• InChIKey: UQFLSYNJMKYEPE-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[(1-{[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[(1-{[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[(1-{[1-(1H-pyrazol-4-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 9.975255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3982303
• LogD (pH = 7.4): 0.28506663
• Log P: 0.71733147
• 摩尔折射率: 114.7893 cm^3
• 极化性: 38.72747 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.28
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5