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

• ChemBase编号: 574236
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CSc1nc(n[nH]1)CC)CC2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C17H25N7OS/c1-3-13-20-16(22-21-13)26-10-14(25)24-8-5-17(6-9-24)15-12(18-11-19-15)4-7-23(17)2/h11H,3-10H2,1-2H3,(H,18,19)(H,20,21,22)
• InChIKey: XYBTVJYGNIVFRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.318472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3600583
• LogD (pH = 7.4): 0.067552045
• Log P: 0.16889659
• 摩尔折射率: 104.0844 cm^3
• 极化性: 38.982506 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