3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-phenyl-1H-pyrazol-5-amine

• ChemBase编号: 383394
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C18H23N5O/c1-22-9-12-7-8-14(22)11-23(10-12)18(24)16-15(17(19)21-20-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H3,19,20,21)/t12-,14-/m0/s1
• InChIKey: WHFSFULFJSWKRQ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-phenyl-1H-pyrazol-5-amine
• IUPAC传统名: 5-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-phenyl-2H-pyrazol-3-amine
• 别名: 3-{[(1S*,5S*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4-phenyl-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.258316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4460057
• LogD (pH = 7.4): 0.32483098
• Log P: 1.2860687
• 摩尔折射率: 95.2066 cm^3
• 极化性: 36.86784 Å^3
• 极化表面积: 78.25 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: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.9
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 2