1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 448659
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CSc1nc(n[nH]1)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CSc1[nH]nc(n1)C)nc[nH]2
• InChI: InChI=1S/C17H25N7OS/c1-3-24-7-4-13-15(19-11-18-13)17(24)5-8-23(9-6-17)14(25)10-26-16-20-12(2)21-22-16/h11H,3-10H2,1-2H3,(H,18,19)(H,20,21,22)
• InChIKey: AOTDIYQERVIRSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 5-ethyl-1'-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 8.413014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8921263
• LogD (pH = 7.4): -0.37362364
• Log P: -0.18027149
• 摩尔折射率: 104.2061 cm^3
• 极化性: 38.982727 Å^3
• 极化表面积: 93.8 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: 2
• Log P: 0.91
• LOG S: -2.71
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4