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

• ChemBase编号: 615393
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: n12c(nnc1CCC2)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C13H17N5OS/c1-9-10(20-8-15-9)4-5-13(19)14-7-12-17-16-11-3-2-6-18(11)12/h8H,2-7H2,1H3,(H,14,19)
• InChIKey: IONBVIPCNOKCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.976499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31334707
• LogD (pH = 7.4): -0.3126497
• Log P: -0.31263977
• 摩尔折射率: 77.7668 cm^3
• 极化性: 28.67758 Å^3
• 极化表面积: 72.7 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: -0.8
• LOG S: -1.95
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5