4-[2-(naphthalen-1-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine

• ChemBase编号: 629627
• 分子式: C24H20N6OS
• 平均质量: 440.5202
• 单一同位素质量: 440.14193029
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2nsnc2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1nsnc1)N1CCC(CC1)n1c2ncccc2nc1c1cccc2c1cccc2
• InChI: InChI=1S/C24H20N6OS/c31-24(21-15-26-32-28-21)29-13-10-17(11-14-29)30-22(27-20-9-4-12-25-23(20)30)19-8-3-6-16-5-1-2-7-18(16)19/h1-9,12,15,17H,10-11,13-14H2
• InChIKey: CDQICAJFWWLBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(naphthalen-1-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[2-(naphthalen-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• 别名: 2-(1-naphthyl)-3-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5233068
• LogD (pH = 7.4): 3.5233924
• Log P: 3.5233936
• 摩尔折射率: 134.0097 cm^3
• 极化性: 48.725002 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.62
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3