1'-[(1-ethyl-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: 683143
• 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(Cc1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H32N6/c1-4-27-15-18(13-24-27)14-25-11-7-21(8-12-25)20-19(22-16-23-20)6-10-26(21)9-5-17(2)3/h5,13,15-16H,4,6-12,14H2,1-3H3,(H,22,23)
• InChIKey: VHPFKCNYQVBVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1-ethyl-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-ethylpyrazol-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-ethyl-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: 12.955208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.770819
• LogD (pH = 7.4): 0.7655438
• Log P: 1.734173
• 摩尔折射率: 123.2045 cm^3
• 极化性: 42.36233 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: 1.58
• LOG S: -2.23
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5