3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 753107
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: c1(n(ncc1)Cc1sccc1)NC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H17N7OS/c23-15(16-9-14-20-19-13-4-1-7-21(13)14)18-12-5-6-17-22(12)10-11-3-2-8-24-11/h2-3,5-6,8H,1,4,7,9-10H2,(H2,16,18,23)
• InChIKey: ZKFPYONPJBDCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.268887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5476206
• LogD (pH = 7.4): 0.5480479
• Log P: 0.5480539
• 摩尔折射率: 103.4969 cm^3
• 极化性: 33.42174 Å^3
• 极化表面积: 89.66 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: 0.46
• LOG S: -2.1
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5