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

• ChemBase编号: 588405
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)c1cscc1)nc[nH]2
• InChI: InChI=1S/C19H22N6OS/c1-24-6-2-14-17(21-12-20-14)19(24)4-7-25(8-5-19)18(26)16-10-15(22-23-16)13-3-9-27-11-13/h3,9-12H,2,4-8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: BKFKUGNTBAPVAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[3-(thiophen-3-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-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-{[3-(3-thienyl)-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: 9.249199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76461655
• LogD (pH = 7.4): 0.6311273
• Log P: 0.8425324
• 摩尔折射率: 106.1983 cm^3
• 极化性: 40.719013 Å^3
• 极化表面积: 80.91 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: 0.09
• LOG S: -3.38
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2