N,N-dimethyl-5-(1-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 828027
• 分子式: C19H22N4OS2
• 平均质量: 386.53418
• 单一同位素质量: 386.12350334
• SMILES: c1(sc(C2N(Cc3sc(c4[nH]ncc4)cc3)CCC2)cc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccc(s1)c1[nH]ncc1)N(C)C
• InChI: InChI=1S/C19H22N4OS2/c1-22(2)19(24)18-8-7-17(26-18)15-4-3-11-23(15)12-13-5-6-16(25-13)14-9-10-20-21-14/h5-10,15H,3-4,11-12H2,1-2H3,(H,20,21)
• InChIKey: LHOSLQJSJHDAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(1-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(1-{[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-(1-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.101366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58443797
• LogD (pH = 7.4): 2.3577774
• Log P: 3.131337
• 摩尔折射率: 107.3454 cm^3
• 极化性: 41.52103 Å^3
• 极化表面积: 52.23 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: 2.72
• LOG S: -4.34
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5