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

• ChemBase编号: 659497
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C(=O)C)nc[nH]2
• InChI: InChI=1S/C18H24N6O2/c1-3-24-7-4-13-16(20-11-19-13)18(24)5-8-23(9-6-18)17(26)15-10-14(12(2)25)21-22-15/h10-11H,3-9H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: ZRTQSALGTADPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyrazol-3-yl]ethan-1-one
• IUPAC传统名: 1-[5-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyrazol-3-yl]ethanone
• 别名: 1-{5-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-1H-pyrazol-3-yl}ethanone

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.9067099
• LogD (pH = 7.4): -0.83788735
• Log P: -0.9379822
• 摩尔折射率: 99.1077 cm^3
• 极化性: 36.734272 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.9131145
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: -1.44
• LOG S: -1.88
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5