5-methyl-1'-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 665865
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H28N6O/c1-4-8-25-14(2)15(12-22-25)18(26)24-10-6-19(7-11-24)17-16(20-13-21-17)5-9-23(19)3/h12-13H,4-11H2,1-3H3,(H,20,21)
• InChIKey: OZMAYNDVSBKIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-(5-methyl-1-propylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2524099
• LogD (pH = 7.4): 0.13003886
• Log P: 0.4516064
• 摩尔折射率: 114.0891 cm^3
• 极化性: 38.321182 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3