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

• ChemBase编号: 394504
• 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)c1nn(cc1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccn(n1)CC)nc[nH]2
• InChI: InChI=1S/C19H26N6O3/c1-3-24-8-4-15(22-24)18(27)23-10-6-19(7-11-23)17-14(20-13-21-17)5-9-25(19)16(26)12-28-2/h4,8,13H,3,5-7,9-12H2,1-2H3,(H,20,21)
• InChIKey: HFORRSGCKVOAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-ethyl-1H-pyrazole-3-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'-(1-ethylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(1-ethyl-1H-pyrazol-3-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: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2863948
• LogD (pH = 7.4): -0.84394777
• Log P: -0.8318542
• 摩尔折射率: 114.768 cm^3
• 极化性: 38.924965 Å^3
• 极化表面积: 96.35 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: 1
• Log P: -1.67
• LOG S: -1.9
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4