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

• ChemBase编号: 597424
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1ccc(C(=O)Nc2ncccc2OCC)cc1
• Canonical SMILES: CCOc1cccnc1NC(=O)c1ccc(cc1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H23N5O2/c1-2-28-19-4-3-10-22-20(19)24-21(27)16-7-5-15(6-8-16)13-26-11-9-18-17(14-26)12-23-25-18/h3-8,10,12H,2,9,11,13-14H2,1H3,(H,23,25)(H,22,24,27)
• InChIKey: VMEFBVOBWDQCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypyridin-2-yl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzamide
• IUPAC传统名: N-(3-ethoxypyridin-2-yl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzamide
• 别名: N-(3-ethoxypyridin-2-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: 12.48919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35422224
• LogD (pH = 7.4): 2.0965204
• Log P: 2.6808183
• 摩尔折射率: 110.5344 cm^3
• 极化性: 40.880543 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.76
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6