N-(1-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 473251
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)c3cnccc3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C22H21N5O2/c28-21(17-2-1-9-23-11-17)25-18-12-24-27(14-18)19-7-4-16(5-8-19)22(29)26-13-15-3-6-20(26)10-15/h1-2,4-5,7-9,11-12,14-15,20H,3,6,10,13H2,(H,25,28)/t15-,20-/m0/s1
• InChIKey: UIHLZKJFQSOYOK-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl}pyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-(1-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]phenyl}-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.261343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0288994
• LogD (pH = 7.4): 2.0327919
• Log P: 2.0328422
• 摩尔折射率: 111.2203 cm^3
• 极化性: 41.542526 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.63
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4