N-(1H-indazol-6-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 855362
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1cc2[nH]ncc2cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C17H20N6OS/c1-12-19-15(11-25-12)10-22-4-6-23(7-5-22)17(24)20-14-3-2-13-9-18-21-16(13)8-14/h2-3,8-9,11H,4-7,10H2,1H3,(H,18,21)(H,20,24)
• InChIKey: ZREGNOYAIRTCJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indazol-6-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(1H-indazol-6-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• 别名: N-1H-indazol-6-yl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.82479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8590674
• LogD (pH = 7.4): 1.0790621
• Log P: 1.0827467
• 摩尔折射率: 99.1958 cm^3
• 极化性: 37.94529 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 0.82
• LOG S: -2.49
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3