1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 852461
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(Cn1ncnc1)C)CC2
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H27N7O2/c1-14(10-26-13-21-11-24-26)18(28)25-8-5-20(6-9-25)17-16(22-12-23-17)4-7-27(20)19(29)15-2-3-15/h11-15H,2-10H2,1H3,(H,22,23)
• InChIKey: QLSPZVHNXDEEHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[2-methyl-3-(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: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1615103
• LogD (pH = 7.4): -0.7188122
• Log P: -0.7067149
• 摩尔折射率: 118.6136 cm^3
• 极化性: 40.573566 Å^3
• 极化表面积: 100.01 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: -0.61
• LOG S: -2.89
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4