3-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyridine-4-carboxamide

• ChemBase编号: 468801
• 分子式: C12H13ClN4OS2
• 平均质量: 328.84082
• 单一同位素质量: 328.02193074
• SMILES: s1c(nnc1C)SCCCNC(=O)c1c(Cl)cncc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccncc1Cl
• InChI: InChI=1S/C12H13ClN4OS2/c1-8-16-17-12(20-8)19-6-2-4-15-11(18)9-3-5-14-7-10(9)13/h3,5,7H,2,4,6H2,1H3,(H,15,18)
• InChIKey: OONXTFOFBVHLTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9021845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4023204
• LogD (pH = 7.4): 1.4024127
• Log P: 1.402415
• 摩尔折射率: 83.6887 cm^3
• 极化性: 31.148521 Å^3
• 极化表面积: 67.77 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: 0.84
• LOG S: -2.31
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6