N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 369716
• 分子式: C20H17N7OS
• 平均质量: 403.46028
• 单一同位素质量: 403.1215292
• SMILES: n1c(NC(=O)N2C(c3c(nc[nH]3)CC2)c2ccncc2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)[nH]cn2)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N7OS/c28-20(25-19-24-18(26-29-19)14-4-2-1-3-5-14)27-11-8-15-16(23-12-22-15)17(27)13-6-9-21-10-7-13/h1-7,9-10,12,17H,8,11H2,(H,22,23)(H,24,25,26,28)
• InChIKey: PSIZPFFPXIYPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-4-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-pyridin-4-yl-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.187875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.104894
• LogD (pH = 7.4): 2.8074222
• Log P: 2.830401
• 摩尔折射率: 121.5998 cm^3
• 极化性: 41.61261 Å^3
• 极化表面积: 99.69 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.89
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3