2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 500559
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C20H23N5O/c1-2-15-14-11-24(10-9-16(14)23-22-15)19(26)12-25-18-6-4-3-5-17(18)21-20(25)13-7-8-13/h3-6,13H,2,7-12H2,1H3,(H,22,23)
• InChIKey: LBARKZQLMZKGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-1-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 5-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-3-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.468925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6478577
• LogD (pH = 7.4): 2.0857172
• Log P: 2.0961852
• 摩尔折射率: 100.2212 cm^3
• 极化性: 39.045998 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4