1-(1H-1,2,3-benzotriazol-5-yl)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-methylurea

• ChemBase编号: 405628
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1nc2c([nH]1)ccc(NC(=O)N(CCCc1c([nH]nc1C)C)C)c2
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)nn[nH]2)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H21N7O/c1-10-13(11(2)19-18-10)5-4-8-23(3)16(24)17-12-6-7-14-15(9-12)21-22-20-14/h6-7,9H,4-5,8H2,1-3H3,(H,17,24)(H,18,19)(H,20,21,22)
• InChIKey: LPBSZLDTLAWLNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.6065855
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7418368
• LogD (pH = 7.4): 1.7200489
• Log P: 1.7456176
• 摩尔折射率: 94.7884 cm^3
• 极化性: 35.23463 Å^3
• 极化表面积: 102.59 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: 3
• Log P: 1.74
• LOG S: -3.07
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 5