3-(1H-1,2,3-benzotriazol-4-yl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methylurea

• ChemBase编号: 338944
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1nc2c(NC(=O)N(Cc3cc(n[nH]3)C(C)(C)C)C)cccc2[nH]1
• Canonical SMILES: CN(C(=O)Nc1cccc2c1nn[nH]2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C16H21N7O/c1-16(2,3)13-8-10(18-20-13)9-23(4)15(24)17-11-6-5-7-12-14(11)21-22-19-12/h5-8H,9H2,1-4H3,(H,17,24)(H,18,20)(H,19,21,22)
• InChIKey: UFICYQDRUJKXRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-4-yl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methylurea
• IUPAC传统名: 3-(1H-1,2,3-benzotriazol-4-yl)-1-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-methylurea
• 别名: N'-1H-1,2,3-benzotriazol-4-yl-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 8.488599
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5313659
• LogD (pH = 7.4): 2.4991758
• Log P: 2.532364
• 摩尔折射率: 93.8626 cm^3
• 极化性: 35.314407 Å^3
• 极化表面积: 102.59 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: 3
• Log P: 1.64
• LOG S: -2.99
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 4