N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 511667
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1c2c(n(nc2)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C18H16N6OS/c25-17(14-11-23-8-9-26-18(23)22-14)21-13-4-3-5-15-12(13)10-20-24(15)16-6-1-2-7-19-16/h1-2,6-11,13H,3-5H2,(H,21,25)
• InChIKey: BLLMTSUXZGBHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.714236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1932323
• LogD (pH = 7.4): 2.193377
• Log P: 2.1933808
• 摩尔折射率: 110.4597 cm^3
• 极化性: 36.51873 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.87
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3