5-methyl-1'-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 690593
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1sc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc(s1)c1n[nH]cc1)nc[nH]2
• InChI: InChI=1S/C19H24N6S/c1-24-9-5-16-18(21-13-20-16)19(24)6-10-25(11-7-19)12-14-2-3-17(26-14)15-4-8-22-23-15/h2-4,8,13H,5-7,9-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: CFEOGCFVLPOLLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 105.5599 cm^3
• 极化性: 41.250183 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.939675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1548092
• LogD (pH = 7.4): 0.15761682
• Log P: 1.8351061

Provided by Chembridge

• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.99