N-(2,3-dihydro-1H-inden-2-yl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 317408
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H17N3OS/c1-11-6-7-17(23-11)15-10-16(21-20-15)18(22)19-14-8-12-4-2-3-5-13(12)9-14/h2-7,10,14H,8-9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: BACQNGFIKIIRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.990352
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.84048
• LogD (pH = 7.4): 3.829881
• Log P: 3.8406217
• 摩尔折射率: 92.6558 cm^3
• 极化性: 35.73986 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.07
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3