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

• ChemBase编号: 392735
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(c(ccn1)OC)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1c(nccc1OC)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN4O2/c1-26-18-7-9-22-17(20(18)27-2)12-25-10-8-16-15(11-25)19(24-23-16)13-3-5-14(21)6-4-13/h3-7,9H,8,10-12H2,1-2H3,(H,23,24)
• InChIKey: VCPKXBLDSLNPKL-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}-3,4-dimethoxypyridine
• IUPAC传统名: 2-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3,4-dimethoxypyridine
• 别名: 3-(4-chlorophenyl)-5-[(3,4-dimethoxypyridin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.142878
• LogD (pH = 7.4): 2.837154
• Log P: 2.8600652
• 摩尔折射率: 106.0145 cm^3
• 极化性: 41.75526 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.65
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5