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

• ChemBase编号: 681083
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CCCn1cncn1)nc[nH]2
• InChI: InChI=1S/C18H27N7O/c1-2-24-9-5-15-17(21-13-20-15)18(24)6-10-23(11-7-18)16(26)4-3-8-25-14-19-12-22-25/h12-14H,2-11H2,1H3,(H,20,21)
• InChIKey: BTYZJNVUWAHCSC-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}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 5-ethyl-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6008658
• LogD (pH = 7.4): -1.1114625
• Log P: -0.61092263
• 摩尔折射率: 111.8723 cm^3
• 极化性: 37.820156 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.01
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5