1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase编号: 321543
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c12nn(nc1cccc2NC(=O)N(Cc1n[nH]c(c1)COC)C)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)Nc1cccc2c1nn(n2)C)C
• InChI: InChI=1S/C15H19N7O2/c1-21(8-10-7-11(9-24-3)18-17-10)15(23)16-12-5-4-6-13-14(12)20-22(2)19-13/h4-7H,8-9H2,1-3H3,(H,16,23)(H,17,18)
• InChIKey: NHTNQVVDULEHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
• IUPAC传统名: 1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-3-(2-methyl-1,2,3-benzotriazol-4-yl)urea
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.242012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74396807
• LogD (pH = 7.4): 0.7439467
• Log P: 0.744007
• 摩尔折射率: 102.1517 cm^3
• 极化性: 34.17765 Å^3
• 极化表面积: 100.96 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: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.83
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 5