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

• ChemBase编号: 817068
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(cnn1)C)c1ccc(NC(=O)NCC2CN(CC2)CCCOC)cc1
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C19H28N6O2/c1-24-14-21-23-18(24)16-4-6-17(7-5-16)22-19(26)20-12-15-8-10-25(13-15)9-3-11-27-2/h4-7,14-15H,3,8-13H2,1-2H3,(H2,20,22,26)
• InChIKey: SSRRNFPYTLEVMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.11772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.002743
• LogD (pH = 7.4): -1.6751666
• Log P: 0.36799052
• 摩尔折射率: 119.1419 cm^3
• 极化性: 40.531887 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.25
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 8