N-(6-methoxypyridin-3-yl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzamide

• ChemBase编号: 824757
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1ccc(C(=O)Nc2cnc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cn1)NC(=O)c1ccc(cc1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H21N5O2/c1-27-19-7-6-17(11-21-19)23-20(26)15-4-2-14(3-5-15)12-25-9-8-18-16(13-25)10-22-24-18/h2-7,10-11H,8-9,12-13H2,1H3,(H,22,24)(H,23,26)
• InChIKey: AEDIVRDPHDKQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxypyridin-3-yl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzamide
• IUPAC传统名: N-(6-methoxypyridin-3-yl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzamide
• 别名: N-(6-methoxypyridin-3-yl)-4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.559751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0027245092
• LogD (pH = 7.4): 1.739341
• Log P: 2.3240104
• 摩尔折射率: 105.7858 cm^3
• 极化性: 39.039185 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 2.58
• LOG S: -4.05
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5