N-propyl-5-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 465679
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C(c2sc(C(=O)NCCC)cc2)CCC1
• Canonical SMILES: CCCNC(=O)c1ccc(s1)C1CCCN1C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C18H20N6O2S/c1-2-8-19-16(25)14-7-6-13(27-14)12-5-3-10-23(12)17(26)15-21-18-20-9-4-11-24(18)22-15/h4,6-7,9,11-12H,2-3,5,8,10H2,1H3,(H,19,25)
• InChIKey: WCPOLOUJUCRFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-propyl-5-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-propyl-5-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.952203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.439837
• LogD (pH = 7.4): 2.4398367
• Log P: 2.439837
• 摩尔折射率: 113.8831 cm^3
• 极化性: 37.719852 Å^3
• 极化表面积: 92.49 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.92
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 5