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

• ChemBase编号: 425452
• 分子式: C18H21N5OS2
• 平均质量: 387.52224
• 单一同位素质量: 387.11875232
• SMILES: s1c(C2N(Cc3nccs3)CCC2)ccc1C(=O)NCCn1cncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1nccs1)NCCn1cncc1
• InChI: InChI=1S/C18H21N5OS2/c24-18(21-6-10-22-9-5-19-13-22)16-4-3-15(26-16)14-2-1-8-23(14)12-17-20-7-11-25-17/h3-5,7,9,11,13-14H,1-2,6,8,10,12H2,(H,21,24)
• InChIKey: KKIGDOSTZIDGMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.932108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26311013
• LogD (pH = 7.4): 1.7407357
• Log P: 1.8632035
• 摩尔折射率: 103.5495 cm^3
• 极化性: 39.339252 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.23
• LOG S: -3.08
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7