5-cyclopropanecarbonyl-1'-(1H-1,2,4-triazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 830405
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ncn[nH]1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ncn[nH]1)nc[nH]2)C1CC1
• InChI: InChI=1S/C17H21N7O2/c25-15(11-1-2-11)24-6-3-12-13(19-9-18-12)17(24)4-7-23(8-5-17)16(26)14-20-10-21-22-14/h9-11H,1-8H2,(H,18,19)(H,20,21,22)
• InChIKey: XILDHMKVNPTFJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(1H-1,2,4-triazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(2H-1,2,4-triazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(1H-1,2,4-triazol-5-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 6.350922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5904481
• LogD (pH = 7.4): -2.1722775
• Log P: -1.493684
• 摩尔折射率: 94.7725 cm^3
• 极化性: 34.889248 Å^3
• 极化表面积: 110.87 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: -1.48
• LOG S: -1.84
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 2