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

• ChemBase编号: 588943
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C16H16N6O/c23-16(13-6-9-22-15(11-13)18-19-20-22)17-7-10-21-8-5-12-3-1-2-4-14(12)21/h1-4,6,9,11H,5,7-8,10H2,(H,17,23)
• InChIKey: XBOPZMLDEJYHRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.446567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.819581
• LogD (pH = 7.4): 1.8268089
• Log P: 1.8269022
• 摩尔折射率: 99.9531 cm^3
• 极化性: 31.683847 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.23
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4