1-[5-(2-methylpropyl)-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: 345214
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)C(n1ncnc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)C(n1cncn1)C)nc[nH]2)C
• InChI: InChI=1S/C19H29N7O/c1-14(2)10-25-7-4-16-17(22-12-21-16)19(25)5-8-24(9-6-19)18(27)15(3)26-13-20-11-23-26/h11-15H,4-10H2,1-3H3,(H,21,22)
• InChIKey: GVKYGXTZNPDZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methylpropyl)-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-(2-methylpropyl)-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-isobutyl-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: 12.955417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2344632
• LogD (pH = 7.4): -0.665074
• Log P: 0.3196629
• 摩尔折射率: 115.9074 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4