4-chloro-2-[(1E)-3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-methylprop-1-en-1-yl]phenol

• ChemBase编号: 402599
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c12c([nH]nc1CC)CCN(C2)C/C(=C/c1c(ccc(c1)Cl)O)/C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C/C(=C/c1cc(Cl)ccc1O)/C
• InChI: InChI=1S/C18H22ClN3O/c1-3-16-15-11-22(7-6-17(15)21-20-16)10-12(2)8-13-9-14(19)4-5-18(13)23/h4-5,8-9,23H,3,6-7,10-11H2,1-2H3,(H,20,21)/b12-8+
• InChIKey: AMONAVBIRLWHIP-XYOKQWHBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.83498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4471432
• LogD (pH = 7.4): 3.1443264
• Log P: 3.4066875
• 摩尔折射率: 96.8029 cm^3
• 极化性: 36.230385 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -3.48
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4