4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 407853
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C1CCS(=O)(=O)CC1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H19N5O3S/c21-15(10-2-5-24(22,23)6-3-10)20-4-1-12-13(9-20)19-14(18-12)11-7-16-17-8-11/h7-8,10H,1-6,9H2,(H,16,17)(H,18,19)
• InChIKey: YGORZOYBACHDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: 5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6451519
• LogD (pH = 7.4): -1.5371126
• Log P: -1.5354557
• 摩尔折射率: 99.4962 cm^3
• 极化性: 34.788498 Å^3
• 极化表面积: 111.81 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: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.22
• 极化表面积: 111.81 Å^2
• 可自由旋转的化学键: 2