N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 794795
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1n2c(ccn2)ccc1)C
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H17N5O2/c1-21-14-7-6-12(10-16(14)22(2)18(21)25)11-19-17(24)15-5-3-4-13-8-9-20-23(13)15/h3-10H,11H2,1-2H3,(H,19,24)
• InChIKey: WLGWTFGVALELCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.64535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.484081
• LogD (pH = 7.4): 1.4841353
• Log P: 1.484136
• 摩尔折射率: 104.6117 cm^3
• 极化性: 35.33881 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.06
• 极化表面积: 73.33 Å^2
• 可自由旋转的化学键: 3