2-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine

• ChemBase编号: 728486
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: N1(C(=O)C2CN(c3ncc(C(F)(F)F)cc3)CC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O/c18-17(19,20)12-1-2-15(21-7-12)24-5-3-11(8-24)16(26)25-6-4-13-14(9-25)23-10-22-13/h1-2,7,10-11H,3-6,8-9H2,(H,22,23)
• InChIKey: JTSZWKRFSFQVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine
• 别名: 5-({1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}carbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45740098
• LogD (pH = 7.4): 1.1597139
• Log P: 1.1794454
• 摩尔折射率: 90.2021 cm^3
• 极化性: 32.644382 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3