1-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase编号: 699546
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12nn(nc1cccc2NC(=O)NC(c1n(ccn1)C)C(C)C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)Nc1cccc2c1nn(n2)C
• InChI: InChI=1S/C16H21N7O/c1-10(2)13(15-17-8-9-22(15)3)19-16(24)18-11-6-5-7-12-14(11)21-23(4)20-12/h5-10,13H,1-4H3,(H2,18,19,24)
• InChIKey: VYVASODINANWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
• IUPAC传统名: 3-(2-methyl-1,2,3-benzotriazol-4-yl)-1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
• 别名: N-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-N'-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.46248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4672656
• LogD (pH = 7.4): 1.9586447
• Log P: 1.9735291
• 摩尔折射率: 103.3132 cm^3
• 极化性: 35.23829 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 1.47
• LOG S: -2.84
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4