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

• ChemBase编号: 570402
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n12c(C(=O)NCC3c4c(CCO3)cccc4)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H17N3O2/c22-18(16-7-3-5-14-8-10-20-21(14)16)19-12-17-15-6-2-1-4-13(15)9-11-23-17/h1-8,10,17H,9,11-12H2,(H,19,22)
• InChIKey: AFEWFNDNIAUULX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.650251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2745986
• LogD (pH = 7.4): 2.274653
• Log P: 2.2746537
• 摩尔折射率: 98.4664 cm^3
• 极化性: 33.62618 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: 2.21
• LOG S: -3.33
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3