N-methyl-5-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 764603
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: n1(c2nccs2)c(CN2C(c3sc(C(=O)NC)cc3)CCC2)ccc1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1cccn1c1nccs1
• InChI: InChI=1S/C18H20N4OS2/c1-19-17(23)16-7-6-15(25-16)14-5-3-9-21(14)12-13-4-2-10-22(13)18-20-8-11-24-18/h2,4,6-8,10-11,14H,3,5,9,12H2,1H3,(H,19,23)
• InChIKey: APLVHLYGKNIJOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4891621
• LogD (pH = 7.4): 3.112978
• Log P: 3.44888
• 摩尔折射率: 111.3852 cm^3
• 极化性: 38.379234 Å^3
• 极化表面积: 50.16 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: 2.48
• LOG S: -4.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5