4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 733914
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2c(n[nH]c2)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCc3c(C2)c[nH]n3)nc2c1nccc2)C
• InChI: InChI=1S/C20H26N6O2/c1-14(13-28-2)26-18(23-17-5-4-9-21-20(17)26)6-3-7-19(27)25-10-8-16-15(12-25)11-22-24-16/h4-5,9,11,14H,3,6-8,10,12-13H2,1-2H3,(H,22,24)
• InChIKey: QMCJXLVSFVSOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
• 别名: 5-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1335764
• LogD (pH = 7.4): 1.1338403
• Log P: 1.1338439
• 摩尔折射率: 105.7056 cm^3
• 极化性: 40.845516 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.12
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7