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

• ChemBase编号: 453139
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: s1c(C2N(Cc3nc[nH]c3)CCC2)ccc1C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1c[nH]cn1)NCCn1cccn1
• InChI: InChI=1S/C18H22N6OS/c25-18(20-7-10-24-9-2-6-22-24)17-5-4-16(26-17)15-3-1-8-23(15)12-14-11-19-13-21-14/h2,4-6,9,11,13,15H,1,3,7-8,10,12H2,(H,19,21)(H,20,25)
• InChIKey: HFQOXRFRZMLCQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0331468
• LogD (pH = 7.4): 1.3050147
• Log P: 1.4169002
• 摩尔折射率: 112.4986 cm^3
• 极化性: 38.352592 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: 1.12
• LOG S: -2.86
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7