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

• ChemBase编号: 645814
• 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)Cn1c(cc(n1)C)N)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cn1nc(cc1N)C
• InChI: InChI=1S/C20H27N7O2/c1-13-10-16(21)27(24-13)11-17(28)25-8-5-20(6-9-25)18-15(22-12-23-18)4-7-26(20)19(29)14-2-3-14/h10,12,14H,2-9,11,21H2,1H3,(H,22,23)
• InChIKey: YTEGPJGBEMDNET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1-{2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}-3-methyl-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8858612
• LogD (pH = 7.4): -1.4208486
• Log P: -1.4084591
• 摩尔折射率: 118.7108 cm^3
• 极化性: 40.66482 Å^3
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.19
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 3