1-(3-chloro-2-propoxyphenyl)-3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]urea

• ChemBase编号: 428207
• 分子式: C16H22ClN5O2
• 平均质量: 351.83118
• 单一同位素质量: 351.14620265
• SMILES: n1c(n(nc1C)CCNC(=O)Nc1c(c(Cl)ccc1)OCCC)C
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H22ClN5O2/c1-4-10-24-15-13(17)6-5-7-14(15)20-16(23)18-8-9-22-12(3)19-11(2)21-22/h5-7H,4,8-10H2,1-3H3,(H2,18,20,23)
• InChIKey: ZMPJNLIEVFGMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-propoxyphenyl)-3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]urea
• IUPAC传统名: 1-(3-chloro-2-propoxyphenyl)-3-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]urea
• 别名: N-(3-chloro-2-propoxyphenyl)-N'-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.826752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6932597
• LogD (pH = 7.4): 2.694164
• Log P: 2.6941915
• 摩尔折射率: 106.2666 cm^3
• 极化性: 35.377666 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.17
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7