1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 350866
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c([nH]cn1)CCN(C(=O)CCc1n[nH]c3c1CCCC3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H21N5O/c22-16(21-8-7-14-15(9-21)18-10-17-14)6-5-13-11-3-1-2-4-12(11)19-20-13/h10H,1-9H2,(H,17,18)(H,19,20)
• InChIKey: MWQZSBIOJJTTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.022418585
• LogD (pH = 7.4): 0.49240932
• Log P: 0.5090833
• 摩尔折射率: 84.7022 cm^3
• 极化性: 31.564053 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.24
• LOG S: -2.44
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3