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

• ChemBase编号: 795060
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)C(n1ncnc1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)C(n1cncn1)C)nc[nH]2
• InChI: InChI=1S/C19H29N7O/c1-3-4-8-25-9-5-16-17(22-13-21-16)19(25)6-10-24(11-7-19)18(27)15(2)26-14-20-12-23-26/h12-15H,3-11H2,1-2H3,(H,21,22)
• InChIKey: DWYGGGGTIIKIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 5-butyl-1'-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0375688
• LogD (pH = 7.4): -0.47084603
• Log P: 0.39925873
• 摩尔折射率: 116.0368 cm^3
• 极化性: 39.656372 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: 0.9
• LOG S: -2.68
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5