1'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 700766
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(Cc1c(nn(c1)C)C)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)Cc1cn(nc1C)C)nc[nH]2)C
• InChI: InChI=1S/C21H32N6/c1-16(2)5-9-27-10-6-19-20(23-15-22-19)21(27)7-11-26(12-8-21)14-18-13-25(4)24-17(18)3/h5,13,15H,6-12,14H2,1-4H3,(H,22,23)
• InChIKey: SWBVDFCZNBRHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0140224
• LogD (pH = 7.4): 0.5222995
• Log P: 1.5087353
• 摩尔折射率: 123.0474 cm^3
• 极化性: 42.281208 Å^3
• 极化表面积: 52.98 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: 1.51
• LOG S: -2.17
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4