N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 407706
• 分子式: C14H15N5OS2
• 平均质量: 333.4318
• 单一同位素质量: 333.07180213
• SMILES: n12c(C(=O)NCCCSc3sc(nn3)C)cccc1ccn2
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C14H15N5OS2/c1-10-17-18-14(22-10)21-9-3-7-15-13(20)12-5-2-4-11-6-8-16-19(11)12/h2,4-6,8H,3,7,9H2,1H3,(H,15,20)
• InChIKey: XYABTMGFHIZBLC-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}pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.69036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4659235
• LogD (pH = 7.4): 1.4659803
• Log P: 1.4659811
• 摩尔折射率: 100.8382 cm^3
• 极化性: 33.693806 Å^3
• 极化表面积: 72.18 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: 2.02
• LOG S: -3.36
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6