5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 579824
• 分子式: C17H23N5OS2
• 平均质量: 377.52742
• 单一同位素质量: 377.13440238
• SMILES: s1c(C2N(CC3CC3)CCC2)ccc1C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CC1CC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H23N5OS2/c23-17(18-7-9-24-16-10-19-21-20-16)15-6-5-14(25-15)13-2-1-8-22(13)11-12-3-4-12/h5-6,10,12-13H,1-4,7-9,11H2,(H,18,23)(H,19,20,21)
• InChIKey: BRWKWZRLAUZQSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(cyclopropylmethyl)-2-pyrrolidinyl]-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 7.5385084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.577684
• LogD (pH = 7.4): 0.9083054
• Log P: 1.1308384
• 摩尔折射率: 102.7518 cm^3
• 极化性: 38.92987 Å^3
• 极化表面积: 73.91 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: 2.44
• LOG S: -4.04
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8