3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide

• ChemBase编号: 429645
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)CCC(=O)Nc1nnc(s1)C1CC1
• InChI: InChI=1S/C18H21N7OS/c19-12-14-2-1-6-20-16(14)25-10-8-24(9-11-25)7-5-15(26)21-18-23-22-17(27-18)13-3-4-13/h1-2,6,13H,3-5,7-11H2,(H,21,23,26)
• InChIKey: CLULDFZYUDXYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
• IUPAC传统名: 3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
• 别名: 3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.429773
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.463417
• LogD (pH = 7.4): 1.5960237
• Log P: 1.6727456
• 摩尔折射率: 106.1206 cm^3
• 极化性: 38.583294 Å^3
• 极化表面积: 98.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.98
• 极化表面积: 98.04 Å^2
• 可自由旋转的化学键: 6