N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 528237
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n12c(C(=O)NCc3cc4c(OCCC4)cc3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H17N3O2/c22-18(16-5-1-4-15-8-9-20-21(15)16)19-12-13-6-7-17-14(11-13)3-2-10-23-17/h1,4-9,11H,2-3,10,12H2,(H,19,22)
• InChIKey: AZERRNRWAFBYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.688553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5487046
• LogD (pH = 7.4): 2.5487587
• Log P: 2.5487595
• 摩尔折射率: 98.8169 cm^3
• 极化性: 33.613506 Å^3
• 极化表面积: 55.63 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: 3.04
• LOG S: -4.04
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3