5-methyl-1'-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 824019
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1ccc(c3nc[nH]n3)cc1)CC2
• Canonical SMILES: O=C(c1ccc(cc1)c1nc[nH]n1)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H23N7O/c1-26-9-6-16-17(22-12-21-16)20(26)7-10-27(11-8-20)19(28)15-4-2-14(3-5-15)18-23-13-24-25-18/h2-5,12-13H,6-11H2,1H3,(H,21,22)(H,23,24,25)
• InChIKey: ITLORRCZMBNDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.44516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1163037
• LogD (pH = 7.4): 0.34742638
• Log P: 0.68464714
• 摩尔折射率: 119.036 cm^3
• 极化性: 40.491955 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.4
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 2