2-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-methoxy-3,5-dimethylpyridine

• ChemBase编号: 559924
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(c(c(cn1)C)OC)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H23ClN4O/c1-13-10-23-19(14(2)21(13)27-3)12-26-9-8-18-17(11-26)20(25-24-18)15-4-6-16(22)7-5-15/h4-7,10H,8-9,11-12H2,1-3H3,(H,24,25)
• InChIKey: ZZUXHBRPOSOBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-methoxy-3,5-dimethylpyridine
• IUPAC传统名: 2-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-methoxy-3,5-dimethylpyridine
• 别名: 3-(4-chlorophenyl)-5-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.390893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.233445
• LogD (pH = 7.4): 3.85124
• Log P: 4.044579
• 摩尔折射率: 109.6337 cm^3
• 极化性: 42.772507 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.21
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4