5-(1-butylpyrrolidin-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}thiophene-2-carboxamide

• ChemBase编号: 785776
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n12c(nnc1CCC2)CNC(=O)c1sc(cc1)C1N(CCC1)CCCC
• Canonical SMILES: CCCCN1CCCC1c1ccc(s1)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C19H27N5OS/c1-2-3-10-23-11-4-6-14(23)15-8-9-16(26-15)19(25)20-13-18-22-21-17-7-5-12-24(17)18/h8-9,14H,2-7,10-13H2,1H3,(H,20,25)
• InChIKey: QWQZAOWWDMTYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-butylpyrrolidin-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(1-butylpyrrolidin-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}thiophene-2-carboxamide
• 别名: 5-(1-butyl-2-pyrrolidinyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.797286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9838247
• LogD (pH = 7.4): 0.68487376
• Log P: 2.116205
• 摩尔折射率: 105.6779 cm^3
• 极化性: 39.385506 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.63
• LOG S: -3.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7