3-{5-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 578826
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2cnccc2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1c1cccnc1)nc[nH]2)CC(C)C
• InChI: InChI=1S/C21H26N6O/c1-4-27-18(11-16(25-27)10-14(2)3)21(28)26-9-7-17-19(24-13-23-17)20(26)15-6-5-8-22-12-15/h5-6,8,11-14,20H,4,7,9-10H2,1-3H3,(H,23,24)
• InChIKey: FHTKNHZTDAYKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC传统名: 3-{5-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 5-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(3-pyridinyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.331869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1748016
• LogD (pH = 7.4): 1.6646065
• Log P: 1.6768212
• 摩尔折射率: 119.371 cm^3
• 极化性: 40.759644 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.02
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5