4-chloro-3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 594629
• 分子式: C16H13ClFN5O
• 平均质量: 345.7587232
• 单一同位素质量: 345.07926596
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cc(F)ccc2)c(c[nH]n1)Cl
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C16H13ClFN5O/c17-11-7-19-22-14(11)16(24)23-5-4-12-13(8-23)21-15(20-12)9-2-1-3-10(18)6-9/h1-3,6-7H,4-5,8H2,(H,19,22)(H,20,21)
• InChIKey: VWFCCDWLQLYBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC传统名: 4-chloro-3-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• 别名: 5-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.074979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9403815
• LogD (pH = 7.4): 2.1470737
• Log P: 2.1514525
• 摩尔折射率: 98.7107 cm^3
• 极化性: 33.098213 Å^3
• 极化表面积: 77.67 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: 1.59
• LOG S: -3.08
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2