N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 840011
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H18N6O/c24-17(14-6-9-23-16(11-14)19-20-21-23)18-7-10-22-8-5-13-3-1-2-4-15(13)12-22/h1-4,6,9,11H,5,7-8,10,12H2,(H,18,24)
• InChIKey: WUXMPNWURVYCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.446761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20911984
• LogD (pH = 7.4): 1.372294
• Log P: 1.6602551
• 摩尔折射率: 104.0672 cm^3
• 极化性: 33.89542 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.09
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4