N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 538961
• 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)C)C)C(=O)NCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H20N6O/c1-11(2)13-10-15(21(3)19-13)16(23)17-8-9-22-14-7-5-4-6-12(14)18-20-22/h4-7,10-11H,8-9H2,1-3H3,(H,17,23)
• InChIKey: SIYAIGDJQAHKEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.023668
• LogD (pH = 7.4): 2.023748
• Log P: 2.0237489
• 摩尔折射率: 109.912 cm^3
• 极化性: 33.898537 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: 2.01
• LOG S: -3.2
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5