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

• ChemBase编号: 645892
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C(=O)COC)CC2)c(nn(c1)C)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cn(nc1C)C)nc[nH]2
• InChI: InChI=1S/C19H26N6O3/c1-13-14(10-23(2)22-13)18(27)24-8-5-19(6-9-24)17-15(20-12-21-17)4-7-25(19)16(26)11-28-3/h10,12H,4-9,11H2,1-3H3,(H,20,21)
• InChIKey: WZTLECQNFZCISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1,3-dimethyl-1H-pyrazole-4-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'-(1,3-dimethylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(1,3-dimethyl-1H-pyrazol-4-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): -1.8978261
• LogD (pH = 7.4): -1.4552377
• Log P: -1.4431423
• 摩尔折射率: 114.9829 cm^3
• 极化性: 38.844578 Å^3
• 极化表面积: 96.35 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.37
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 3