N-cyclopropyl-5-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 728716
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C(c2sc(C(=O)NC3CC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1nnc2n1CCCC2)NC1CC1
• InChI: InChI=1S/C19H23N5O2S/c25-18(20-12-6-7-12)15-9-8-14(27-15)13-4-3-11-23(13)19(26)17-22-21-16-5-1-2-10-24(16)17/h8-9,12-13H,1-7,10-11H2,(H,20,25)
• InChIKey: GSWJHNHACDITDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-[1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.062367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3633441
• LogD (pH = 7.4): 1.3634123
• Log P: 1.3634132
• 摩尔折射率: 104.0958 cm^3
• 极化性: 38.209682 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.46
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4