(1S,4S)-2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 543607
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H21N5O/c1-10-5-11(2)21(19-10)9-13-7-15(18-17-13)16(22)20-8-12-3-4-14(20)6-12/h5,7,12,14H,3-4,6,8-9H2,1-2H3,(H,17,18)/t12-,14-/m0/s1
• InChIKey: NAFNDRGADHEVFA-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 9.108734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.163315
• LogD (pH = 7.4): 1.1578742
• Log P: 1.1661115
• 摩尔折射率: 95.9321 cm^3
• 极化性: 31.278994 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.99
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3