4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,3-dimethyl-1H-pyrazol-5-yl)morpholine

• ChemBase编号: 413124
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1nn(c(c1C1NCCc2c1nc[nH]2)N1CCOCC1)C
• InChI: InChI=1S/C15H22N6O/c1-10-12(14-13-11(3-4-16-14)17-9-18-13)15(20(2)19-10)21-5-7-22-8-6-21/h9,14,16H,3-8H2,1-2H3,(H,17,18)
• InChIKey: UWLXFZSMCCOEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,3-dimethyl-1H-pyrazol-5-yl)morpholine
• IUPAC传统名: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2,5-dimethylpyrazol-3-yl)morpholine
• 别名: 4-(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.94186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4896392
• LogD (pH = 7.4): -0.41328308
• Log P: -0.29972127
• 摩尔折射率: 95.6453 cm^3
• 极化性: 31.787289 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 2
• Log P: -0.82
• LOG S: -1.0
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 2