N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(pyridin-4-yl)propanamide

• ChemBase编号: 441339
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: s1c(nnc1C)SCCCNC(=O)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C14H18N4OS2/c1-11-17-18-14(21-11)20-10-2-7-16-13(19)4-3-12-5-8-15-9-6-12/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,19)
• InChIKey: IFQIUFIAZQSKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(pyridin-4-yl)propanamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.787885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1065363
• LogD (pH = 7.4): 1.2213634
• Log P: 1.2231044
• 摩尔折射率: 87.5363 cm^3
• 极化性: 33.06112 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.34
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 8