N-[2-(1H-imidazol-4-yl)ethyl]-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 650558
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: s1c(C2N(Cc3cn(nc3)C)CCC2)ccc1C(=O)NCCc1nc[nH]c1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC1c1ccc(s1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C19H24N6OS/c1-24-11-14(9-23-24)12-25-8-2-3-16(25)17-4-5-18(27-17)19(26)21-7-6-15-10-20-13-22-15/h4-5,9-11,13,16H,2-3,6-8,12H2,1H3,(H,20,22)(H,21,26)
• InChIKey: WSMZAOMPCRAUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-{1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.044167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1536247
• LogD (pH = 7.4): 1.1989412
• Log P: 1.5766652
• 摩尔折射率: 117.7216 cm^3
• 极化性: 40.107883 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.83
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7