2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 751290
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: n12c(nnc1CCC2)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H19N5O2S/c1-15(2,17-13(21)10-5-4-8-23-10)14(22)16-9-12-19-18-11-6-3-7-20(11)12/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,22)(H,17,21)
• InChIKey: MKYTZALORYNTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{2-[(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.44147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14877807
• LogD (pH = 7.4): 0.14914387
• Log P: 0.14915209
• 摩尔折射率: 88.277 cm^3
• 极化性: 32.515007 Å^3
• 极化表面积: 88.91 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: 2
• Log P: -0.52
• LOG S: -2.5
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5