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

• ChemBase编号: 652224
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2c([nH]nc2CC)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCc3c(C2)c(CC)n[nH]3)nc2c1nccc2)C
• InChI: InChI=1S/C22H30N6O2/c1-4-17-16-13-27(12-10-18(16)26-25-17)21(29)9-5-8-20-24-19-7-6-11-23-22(19)28(20)15(2)14-30-3/h6-7,11,15H,4-5,8-10,12-14H2,1-3H3,(H,25,26)
• InChIKey: KWXZWSATUVYJRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.468936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.62639
• LogD (pH = 7.4): 1.6272156
• Log P: 1.6272261
• 摩尔折射率: 115.4897 cm^3
• 极化性: 44.443485 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.21
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8