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

• ChemBase编号: 419248
• 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)CCc1nc([nH]n1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H27N7O2/c1-13-23-16(25-24-13)4-5-17(28)26-10-7-20(8-11-26)18-15(21-12-22-18)6-9-27(20)19(29)14-2-3-14/h12,14H,2-11H2,1H3,(H,21,22)(H,23,24,25)
• InChIKey: NDEWKXWXFIAFRB-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}-3-(5-methyl-1H-1,2,4-triazol-3-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}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.131244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1507113
• LogD (pH = 7.4): -0.6871883
• Log P: -0.66690123
• 摩尔折射率: 107.9975 cm^3
• 极化性: 40.496857 Å^3
• 极化表面积: 110.87 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: 2
• Log P: -0.57
• LOG S: -2.92
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 4