5-[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-yl]-N-(1H-pyrazol-3-yl)thiophene-2-carboxamide

• ChemBase编号: 764155
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: N1(C2Cc3c(C2)cccc3)C(c2sc(C(=O)Nc3n[nH]cc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C1Cc2c(C1)cccc2)Nc1cc[nH]n1
• InChI: InChI=1S/C21H22N4OS/c26-21(23-20-9-10-22-24-20)19-8-7-18(27-19)17-6-3-11-25(17)16-12-14-4-1-2-5-15(14)13-16/h1-2,4-5,7-10,16-17H,3,6,11-13H2,(H2,22,23,24,26)
• InChIKey: CIZUKYSPKNHJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-yl]-N-(1H-pyrazol-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-yl]-N-(1H-pyrazol-3-yl)thiophene-2-carboxamide
• 别名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-2-pyrrolidinyl]-N-1H-pyrazol-3-yl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.329317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.256481
• LogD (pH = 7.4): 2.7695937
• Log P: 4.5288444
• 摩尔折射率: 110.3677 cm^3
• 极化性: 40.8145 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.62
• LOG S: -5.05
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4