1-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-3-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea

• ChemBase编号: 837503
• 分子式: C19H19N7OS
• 平均质量: 393.46546
• 单一同位素质量: 393.13717926
• SMILES: n1nc2c(n1CCNC(=O)Nc1sc(nn1)Cc1c(C)cccc1)cccc2
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H19N7OS/c1-13-6-2-3-7-14(13)12-17-23-24-19(28-17)21-18(27)20-10-11-26-16-9-5-4-8-15(16)22-25-26/h2-9H,10-12H2,1H3,(H2,20,21,24,27)
• InChIKey: PZHMXATUJQCWFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.327155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2846313
• LogD (pH = 7.4): 3.2841542
• Log P: 3.284642
• 摩尔折射率: 120.8078 cm^3
• 极化性: 41.271046 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.99
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6