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

• ChemBase编号: 545767
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(c2n(nc1)cccc2)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H17N3O2/c22-18(15-11-20-21-8-4-3-6-16(15)21)19-10-13-9-14-5-1-2-7-17(14)23-12-13/h1-8,11,13H,9-10,12H2,(H,19,22)
• InChIKey: MVRLBQZJNYUBPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.612273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3659484
• LogD (pH = 7.4): 2.3659587
• Log P: 2.3659592
• 摩尔折射率: 98.425 cm^3
• 极化性: 33.69478 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: 2.66
• LOG S: -3.71
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3