3-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-1-(1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 823535
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(c(n(nc1)C)C)NC(=O)NC(c1nc2c([nH]1)cccc2)CCSC
• Canonical SMILES: CSCCC(c1nc2c([nH]1)cccc2)NC(=O)Nc1cnn(c1C)C
• InChI: InChI=1S/C17H22N6OS/c1-11-15(10-18-23(11)2)22-17(24)21-14(8-9-25-3)16-19-12-6-4-5-7-13(12)20-16/h4-7,10,14H,8-9H2,1-3H3,(H,19,20)(H2,21,22,24)
• InChIKey: DLRJCDWXSRJTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-1-(1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 3-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-1-(1,5-dimethylpyrazol-4-yl)urea
• 别名: N-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-N'-(1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.132623
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9246445
• LogD (pH = 7.4): 2.0309687
• Log P: 2.0325985
• 摩尔折射率: 112.9802 cm^3
• 极化性: 39.167892 Å^3
• 极化表面积: 87.63 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: 3
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.12
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6