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

• ChemBase编号: 365801
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c(N2CCCC2)cccc1NC(=O)NCCCn1ncnc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N1CCCC1)NCCCn1cncn1
• InChI: InChI=1S/C17H24N6O/c1-14-15(6-4-7-16(14)22-9-2-3-10-22)21-17(24)19-8-5-11-23-13-18-12-20-23/h4,6-7,12-13H,2-3,5,8-11H2,1H3,(H2,19,21,24)
• InChIKey: AFSDIFBSTKFQOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.666792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.676157
• LogD (pH = 7.4): 1.7306299
• Log P: 1.7313704
• 摩尔折射率: 108.5371 cm^3
• 极化性: 35.097942 Å^3
• 极化表面积: 75.08 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: 1.55
• LOG S: -2.92
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6