N-(1-methyl-1H-indazol-3-yl)-2-[3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 453872
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1nc(c2sc(cc2)C)cc1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ccc(n1)c1ccc(s1)C
• InChI: InChI=1S/C18H17N5OS/c1-12-7-8-16(25-12)14-9-10-23(20-14)11-17(24)19-18-13-5-3-4-6-15(13)22(2)21-18/h3-10H,11H2,1-2H3,(H,19,21,24)
• InChIKey: LBQDTULQMKSCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-3-yl)-2-[3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(1-methylindazol-3-yl)-2-[3-(5-methylthiophen-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-methyl-1H-indazol-3-yl)-2-[3-(5-methyl-2-thienyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.128931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.810645
• LogD (pH = 7.4): 3.8105938
• Log P: 3.810671
• 摩尔折射率: 121.5783 cm^3
• 极化性: 39.06532 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.86
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4