5-methyl-1'-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 390020
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)c1cccn1C)nc[nH]2
• InChI: InChI=1S/C20H25N7O/c1-25-8-3-4-17(25)15-12-16(24-23-15)19(28)27-10-6-20(7-11-27)18-14(21-13-22-18)5-9-26(20)2/h3-4,8,12-13H,5-7,9-11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: QHIYSFARCWQKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.354021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3203938
• LogD (pH = 7.4): 0.076160535
• Log P: 0.29092246
• 摩尔折射率: 108.6255 cm^3
• 极化性: 41.515644 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.9
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 2