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

• ChemBase编号: 367598
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(n(nc1CO)CC)CCN(C2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: OCc1nn(c2c1CN(C/C=C/c1ccc(cc1)OC)CC2)CC
• InChI: InChI=1S/C19H25N3O2/c1-3-22-19-10-12-21(13-17(19)18(14-23)20-22)11-4-5-15-6-8-16(24-2)9-7-15/h4-9,23H,3,10-14H2,1-2H3/b5-4+
• InChIKey: SNAZFFJGCFXCMA-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40411973
• LogD (pH = 7.4): 1.7734634
• Log P: 1.9213384
• 摩尔折射率: 109.2383 cm^3
• 极化性: 36.902355 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.84
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6