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

• ChemBase编号: 862562
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H16N6O2/c1-9-4-5-12(23-9)10-7-11(18-17-10)15(22)16-8-14-20-19-13-3-2-6-21(13)14/h4-5,7H,2-3,6,8H2,1H3,(H,16,22)(H,17,18)
• InChIKey: SSXJYIHDORBZDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.688686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14355698
• LogD (pH = 7.4): -0.1641514
• Log P: -0.14290741
• 摩尔折射率: 85.2461 cm^3
• 极化性: 31.612064 Å^3
• 极化表面积: 101.63 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: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.4
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 4