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

• ChemBase编号: 334177
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nc(c(c1C)CC(=O)NCc1n2c(nn1)CCC2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C19H22N6O/c1-13-16(14(2)25(23-13)15-7-4-3-5-8-15)11-19(26)20-12-18-22-21-17-9-6-10-24(17)18/h3-5,7-8H,6,9-12H2,1-2H3,(H,20,26)
• InChIKey: RNBRZRCKPAUQQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.253881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7356634
• LogD (pH = 7.4): 0.73692256
• Log P: 0.7369392
• 摩尔折射率: 101.5307 cm^3
• 极化性: 37.82534 Å^3
• 极化表面积: 77.63 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: 0.89
• LOG S: -2.52
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5