(1-ethyl-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 490686
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1nccn1c1ccc(cc1)OC)CC
• InChI: InChI=1S/C20H25N5O2/c1-3-25-19-8-10-23(12-17(19)18(14-26)22-25)13-20-21-9-11-24(20)15-4-6-16(27-2)7-5-15/h4-7,9,11,26H,3,8,10,12-14H2,1-2H3
• InChIKey: NLYOXZZVQWSNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-ethyl-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-ethyl-5-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (1-ethyl-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.012162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58399206
• LogD (pH = 7.4): 1.1317432
• Log P: 1.1477537
• 摩尔折射率: 126.1951 cm^3
• 极化性: 40.46699 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.37
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6