1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea

• ChemBase编号: 510894
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12nn(nc1cccc2NC(=O)N(Cc1c(CN2CCCC2)cccc1)C)C
• Canonical SMILES: Cn1nc2c(n1)cccc2NC(=O)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C21H26N6O/c1-25(14-16-8-3-4-9-17(16)15-27-12-5-6-13-27)21(28)22-18-10-7-11-19-20(18)24-26(2)23-19/h3-4,7-11H,5-6,12-15H2,1-2H3,(H,22,28)
• InChIKey: MSKXZSCLKKQPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• IUPAC传统名: 1-methyl-3-(2-methyl-1,2,3-benzotriazol-4-yl)-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• 别名: N-methyl-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-N-[2-(pyrrolidin-1-ylmethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 11.400254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30710268
• LogD (pH = 7.4): 1.2708437
• Log P: 2.9097674
• 摩尔折射率: 123.6256 cm^3
• 极化性: 42.986595 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.21
• LOG S: -3.85
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5