3-cyclopropyl-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 378720
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc(n[nH]1)C1CC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H21N5O3/c1-3-23-9-15-12(18(23)25)6-11(17(20-15)26-2)8-19-16(24)14-7-13(21-22-14)10-4-5-10/h6-7,10H,3-5,8-9H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: UNJPXXKEEVSVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.711735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61387986
• LogD (pH = 7.4): 0.61193734
• Log P: 0.6140002
• 摩尔折射率: 96.4739 cm^3
• 极化性: 35.44935 Å^3
• 极化表面积: 100.21 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: 0.1
• LOG S: -3.19
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6