N-(dimethyl-1H-1,2,4-triazol-5-yl)-5-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 712631
• 分子式: C16H18F3N5O2S
• 平均质量: 401.4066296
• 单一同位素质量: 401.1133305
• SMILES: c1(nc(nn1C)C)NC(=O)c1sc(C2N(C(=O)CC(F)(F)F)CCC2)cc1
• Canonical SMILES: Cc1nc(n(n1)C)NC(=O)c1ccc(s1)C1CCCN1C(=O)CC(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2S/c1-9-20-15(23(2)22-9)21-14(26)12-6-5-11(27-12)10-4-3-7-24(10)13(25)8-16(17,18)19/h5-6,10H,3-4,7-8H2,1-2H3,(H,20,21,22,26)
• InChIKey: XDSYACTVGSCYBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.832382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.725717
• LogD (pH = 7.4): 2.7241867
• Log P: 2.725739
• 摩尔折射率: 106.0252 cm^3
• 极化性: 34.011517 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.34
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4