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

• ChemBase编号: 729212
• 分子式: C18H19N7OS
• 平均质量: 381.45476
• 单一同位素质量: 381.13717926
• SMILES: n12c(nnc1CCC2)CNCc1oc(c2nn(cc2)Cc2ncsc2)cc1
• Canonical SMILES: s1cnc(c1)Cn1ccc(n1)c1ccc(o1)CNCc1nnc2n1CCC2
• InChI: InChI=1S/C18H19N7OS/c1-2-17-21-22-18(25(17)6-1)9-19-8-14-3-4-16(26-14)15-5-7-24(23-15)10-13-11-27-12-20-13/h3-5,7,11-12,19H,1-2,6,8-10H2
• InChIKey: KRDMRYFLKOKHRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.008932717
• LogD (pH = 7.4): 0.7060947
• Log P: 0.7299776
• 摩尔折射率: 113.8841 cm^3
• 极化性: 39.477886 Å^3
• 极化表面积: 86.59 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: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -1.87
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 7