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

• ChemBase编号: 601640
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCC)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cnn(c1C)CC)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-4-9-25-10-6-17-18(22-14-21-17)20(25)7-11-24(12-8-20)19(27)16-13-23-26(5-2)15(16)3/h13-14H,4-12H2,1-3H3,(H,21,22)
• InChIKey: TYEQKJDBXPAKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4097931
• LogD (pH = 7.4): 0.13173024
• Log P: 0.80841434
• 摩尔折射率: 118.8377 cm^3
• 极化性: 40.159492 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.78
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4