3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

• ChemBase编号: 854307
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1c(c(n2cccc2)ccc1)C)CC
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C19H24N6O/c1-4-15(18-20-13-21-25(18)5-2)22-19(26)23-16-9-8-10-17(14(16)3)24-11-6-7-12-24/h6-13,15H,4-5H2,1-3H3,(H2,22,23,26)
• InChIKey: QINADSSHTBPMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-[2-methyl-3-(pyrrol-1-yl)phenyl]urea
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-N'-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.53177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.563063
• LogD (pH = 7.4): 3.5631006
• Log P: 3.5631013
• 摩尔折射率: 125.0716 cm^3
• 极化性: 38.889637 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 3.15
• LOG S: -4.46
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6