N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 446631
• 分子式: C14H13N5OS
• 平均质量: 299.35092
• 单一同位素质量: 299.08408106
• SMILES: n12c(C(=O)NCc3nc4n(c3)CCS4)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H13N5OS/c20-13(12-3-1-2-11-4-5-16-19(11)12)15-8-10-9-18-6-7-21-14(18)17-10/h1-5,9H,6-8H2,(H,15,20)
• InChIKey: DXSZCOUFZPEOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4958725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2478164
• LogD (pH = 7.4): 1.2893506
• Log P: 1.2899083
• 摩尔折射率: 92.2388 cm^3
• 极化性: 30.985823 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.79
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3