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

• ChemBase编号: 859034
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H24N6O2/c1-13-3-4-17(28-13)15-11-16(24-23-15)19(27)26-9-6-20(7-10-26)18-14(21-12-22-18)5-8-25(20)2/h3-4,11-12H,5-10H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: CEFJBKBTCZONQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[3-(5-methylfuran-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-(5-methylfuran-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-(5-methyl-2-furyl)-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: 8.694805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2820599
• LogD (pH = 7.4): 0.09629033
• Log P: 0.26406354
• 摩尔折射率: 106.6331 cm^3
• 极化性: 40.70213 Å^3
• 极化表面积: 94.05 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: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.44
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 2