2-methoxy-4-[(1E)-3-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}prop-1-en-1-yl]phenol

• ChemBase编号: 685663
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(n[nH]c1CCN(C2)C/C=C/c1cc(c(cc1)O)OC)c1ccccc1
• Canonical SMILES: COc1cc(/C=C/CN2CCc3c(C2)c(n[nH]3)c2ccccc2)ccc1O
• InChI: InChI=1S/C22H23N3O2/c1-27-21-14-16(9-10-20(21)26)6-5-12-25-13-11-19-18(15-25)22(24-23-19)17-7-3-2-4-8-17/h2-10,14,26H,11-13,15H2,1H3,(H,23,24)/b6-5+
• InChIKey: ZVOROENPVSLRHT-AATRIKPKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.995091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5938618
• LogD (pH = 7.4): 3.3201177
• Log P: 3.8562427
• 摩尔折射率: 109.7251 cm^3
• 极化性: 42.43959 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.52
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4