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

• ChemBase编号: 413423
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(Nc1n(C)nc(c1C)c1ccccc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C18H21N7O/c1-12-16(13-7-4-3-5-8-13)23-24(2)17(12)20-18(26)19-11-15-22-21-14-9-6-10-25(14)15/h3-5,7-8H,6,9-11H2,1-2H3,(H2,19,20,26)
• InChIKey: ABLSZMCPEDPVOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.838792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4567612
• LogD (pH = 7.4): 1.4571909
• Log P: 1.4571965
• 摩尔折射率: 111.7998 cm^3
• 极化性: 37.792034 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.08
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4