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

• ChemBase编号: 489888
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(c1c(c(NC(=O)NCCCn2cnnc2)ccc1)C)N1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)N1CCCC1)NCCCn1cnnc1
• InChI: InChI=1S/C18H24N6O2/c1-14-15(17(25)24-10-2-3-11-24)6-4-7-16(14)22-18(26)19-8-5-9-23-12-20-21-13-23/h4,6-7,12-13H,2-3,5,8-11H2,1H3,(H2,19,22,26)
• InChIKey: VNZGCNRNBWKOPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32445544
• LogD (pH = 7.4): 0.3247291
• Log P: 0.324733
• 摩尔折射率: 102.9705 cm^3
• 极化性: 36.826874 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.13
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6