N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 614134
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1ccc2c(c1)nn[nH]2)C)CC
• InChI: InChI=1S/C16H20N6O/c1-4-12(5-2)22-15(8-10(3)20-22)17-16(23)11-6-7-13-14(9-11)19-21-18-13/h6-9,12H,4-5H2,1-3H3,(H,17,23)(H,18,19,21)
• InChIKey: RARLQGUWSUFZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.059181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.858378
• LogD (pH = 7.4): 2.7763586
• Log P: 2.860116
• 摩尔折射率: 100.5552 cm^3
• 极化性: 34.07847 Å^3
• 极化表面积: 88.49 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: 2.79
• LOG S: -3.86
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5