2-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase编号: 438796
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c1(sc(nn1)CCC)NC(=O)CN1C(C=CC1)C(C)C
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1CC=CC1C(C)C
• InChI: InChI=1S/C14H22N4OS/c1-4-6-13-16-17-14(20-13)15-12(19)9-18-8-5-7-11(18)10(2)3/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,15,17,19)
• InChIKey: DRNSUXXHBYHEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC传统名: 2-(2-isopropyl-2,5-dihydropyrrol-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• 别名: 2-(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.302263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.618887
• LogD (pH = 7.4): 2.4552522
• Log P: 2.489681
• 摩尔折射率: 84.5871 cm^3
• 极化性: 31.041399 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.94
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6