1-[1'-(3-ethyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 652197
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1[nH]nc(c1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)CC)nc[nH]2
• InChI: InChI=1S/C19H26N6O3/c1-3-13-10-15(23-22-13)18(27)24-8-5-19(6-9-24)17-14(20-12-21-17)4-7-25(19)16(26)11-28-2/h10,12H,3-9,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: VCJRJPRLCPQLAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.783775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4009715
• LogD (pH = 7.4): -0.96011925
• Log P: -0.94628143
• 摩尔折射率: 104.2713 cm^3
• 极化性: 38.92289 Å^3
• 极化表面积: 107.21 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: -1.06
• LOG S: -2.42
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 4