N-[3-(1H-imidazol-1-yl)propyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 614987
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: s1c(C2N(Cc3ccncc3)CCC2)ccc1C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccncc1)NCCCn1cncc1
• InChI: InChI=1S/C21H25N5OS/c27-21(24-8-2-12-25-14-11-23-16-25)20-5-4-19(28-20)18-3-1-13-26(18)15-17-6-9-22-10-7-17/h4-7,9-11,14,16,18H,1-3,8,12-13,15H2,(H,24,27)
• InChIKey: OFIFKZBYJSODFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-5-[1-(4-pyridinylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.953435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7101662
• LogD (pH = 7.4): 1.4513718
• Log P: 1.9735316
• 摩尔折射率: 111.7226 cm^3
• 极化性: 42.46165 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.69
• LOG S: -2.22
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8