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

• ChemBase编号: 817817
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nnc2n1CCC2)CC(C)C
• InChI: InChI=1S/C16H24N6O/c1-4-22-13(9-12(20-22)8-11(2)3)16(23)17-10-15-19-18-14-6-5-7-21(14)15/h9,11H,4-8,10H2,1-3H3,(H,17,23)
• InChIKey: KJPMBZPACILHPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.266544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6077315
• LogD (pH = 7.4): 0.60818094
• Log P: 0.6081867
• 摩尔折射率: 101.2739 cm^3
• 极化性: 32.90543 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.08
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6