4-{5-[(1-propyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole

• ChemBase编号: 761477
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1n(ccn1)CCC)c1c[nH]nc1
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C16H21N7/c1-2-5-23-7-4-17-15(23)11-22-6-3-13-14(10-22)21-16(20-13)12-8-18-19-9-12/h4,7-9H,2-3,5-6,10-11H2,1H3,(H,18,19)(H,20,21)
• InChIKey: QQGBVRZOGLYYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(1-propyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole
• IUPAC传统名: 4-{5-[(1-propylimidazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole
• 别名: 5-[(1-propyl-1H-imidazol-2-yl)methyl]-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: 11.576676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48150647
• LogD (pH = 7.4): 0.65854055
• Log P: 0.71996284
• 摩尔折射率: 100.1835 cm^3
• 极化性: 34.15465 Å^3
• 极化表面积: 78.42 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: 2
• Log P: 1.26
• LOG S: -1.54
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 5