1-[1'-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 339866
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc(nn1C)C)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-4-16(26)25-8-5-14-17(21-12-20-14)19(25)6-9-24(10-7-19)18(27)15-11-13(2)22-23(15)3/h11-12H,4-10H2,1-3H3,(H,20,21)
• InChIKey: QAWCAVVEAUNTDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2,5-dimethylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1031592
• LogD (pH = 7.4): -0.6605797
• Log P: -0.6484838
• 摩尔折射率: 113.0339 cm^3
• 极化性: 38.11787 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.26
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2