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

• ChemBase编号: 479679
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C(C)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C19H23N7O/c1-13(2)15-11-17(26(24-15)14-7-4-3-5-8-14)21-19(27)20-12-18-23-22-16-9-6-10-25(16)18/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H2,20,21,27)
• InChIKey: YHHXOCLXTBNCTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9430348
• LogD (pH = 7.4): 1.9435426
• Log P: 1.9435502
• 摩尔折射率: 105.2456 cm^3
• 极化性: 39.03591 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: 2.46
• LOG S: -3.96
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5