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

• ChemBase编号: 629890
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)C3CCOCC3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(C1CCOCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H26N4O3/c27-21(16-7-9-29-10-8-16)24-18-12-23-26(14-18)19-5-2-17(3-6-19)22(28)25-13-15-1-4-20(25)11-15/h2-3,5-6,12,14-16,20H,1,4,7-11,13H2,(H,24,27)/t15-,20-/m0/s1
• InChIKey: VDRXIPFAJWSRCI-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)oxane-4-carboxamide
• IUPAC传统名: N-(1-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl}pyrazol-4-yl)oxane-4-carboxamide
• 别名: N-(1-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]phenyl}-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8173368
• LogD (pH = 7.4): 1.817325
• Log P: 1.8173461
• 摩尔折射率: 111.4574 cm^3
• 极化性: 42.04916 Å^3
• 极化表面积: 76.46 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: 1.04
• LOG S: -2.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4