1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 447510
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1c(n(nc1)CC)C)CC2
• Canonical SMILES: CCn1ncc(c1C)CN1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H34N6/c1-5-27-17(4)18(12-24-27)14-25-10-7-21(8-11-25)20-19(22-15-23-20)6-9-26(21)13-16(2)3/h12,15-16H,5-11,13-14H2,1-4H3,(H,22,23)
• InChIKey: NOFRPOKTEKDGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8719608
• LogD (pH = 7.4): 0.8074115
• Log P: 1.8167915
• 摩尔折射率: 122.9802 cm^3
• 极化性: 42.522007 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: 1.81
• LOG S: -2.44
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5