N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 518494
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H21N5O/c1-11-7-14-15(8-12(11)2)22-17(21-14)10-19-18(24)13-9-20-23-6-4-3-5-16(13)23/h7-9H,3-6,10H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: KICSAUUTYMBJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.94588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.900443
• LogD (pH = 7.4): 2.2713068
• Log P: 2.2792823
• 摩尔折射率: 104.4121 cm^3
• 极化性: 35.72476 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.6
• LOG S: -3.78
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3