1-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 441626
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc2nnn(c2cc1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccc2c(c1)nnn2C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H24N6O/c1-11(2)24(10-15-12(3)20-22(5)13(15)4)18(25)14-7-8-17-16(9-14)19-21-23(17)6/h7-9,11H,10H2,1-6H3
• InChIKey: QOJFDESKGBOTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-isopropyl-1-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1,2,3-benzotriazole-5-carboxamide
• 别名: N-isopropyl-1-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9775263
• LogD (pH = 7.4): 1.9795722
• Log P: 1.9795983
• 摩尔折射率: 120.5705 cm^3
• 极化性: 37.413853 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.92
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4