N-[3-(1H-imidazol-1-yl)propyl]-5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 668419
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: s1c(C2N(Cc3ncc[nH]3)CCC2)ccc1C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ncc[nH]1)NCCCn1cncc1
• InChI: InChI=1S/C19H24N6OS/c26-19(23-6-2-10-24-12-9-20-14-24)17-5-4-16(27-17)15-3-1-11-25(15)13-18-21-7-8-22-18/h4-5,7-9,12,14-15H,1-3,6,10-11,13H2,(H,21,22)(H,23,26)
• InChIKey: HTUXHVDPZNNJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-[1-(1H-imidazol-2-ylmethyl)-2-pyrrolidinyl]-N-[3-(1H-imidazol-1-yl)propyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.5983515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3956173
• LogD (pH = 7.4): 1.0235658
• Log P: 1.1459005
• 摩尔折射率: 106.1613 cm^3
• 极化性: 40.19505 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.87
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8