1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 467882
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1c(C)nn(c1C)CC)nc[nH]2
• InChI: InChI=1S/C21H34N6/c1-5-10-26-11-7-19-20(23-15-22-19)21(26)8-12-25(13-9-21)14-18-16(3)24-27(6-2)17(18)4/h15H,5-14H2,1-4H3,(H,22,23)
• InChIKey: RSHIPJHIHKMCFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.13758
• LogD (pH = 7.4): 0.5704357
• Log P: 1.5831889
• 摩尔折射率: 123.1001 cm^3
• 极化性: 42.44099 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.54
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5