N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 785481
• 分子式: C16H17ClN4OS
• 平均质量: 348.85038
• 单一同位素质量: 348.08115986
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)c1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H17ClN4OS/c1-3-5-14-19-12(9-23-14)16(22)18-8-11-15-10(17)6-4-7-13(15)21(2)20-11/h4,6-7,9H,3,5,8H2,1-2H3,(H,18,22)
• InChIKey: CGAVPGVSPSKVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.400518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.217097
• LogD (pH = 7.4): 3.217102
• Log P: 3.217102
• 摩尔折射率: 102.6644 cm^3
• 极化性: 35.795113 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.48
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5