3-(3-methoxyphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 552003
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H18N6O2/c1-25-12-5-2-4-11(8-12)13-9-14(20-19-13)17(24)18-10-16-22-21-15-6-3-7-23(15)16/h2,4-5,8-9H,3,6-7,10H2,1H3,(H,18,24)(H,19,20)
• InChIKey: OKHKMBRVQVRZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2H-pyrazole-3-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: -0.46
• LOG S: -2.58
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 94.1687 cm^3
• 极化性: 35.45894 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.353584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43916294
• LogD (pH = 7.4): 0.43492046
• Log P: 0.43961337