3-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-[4-(1H-pyrazol-5-yl)phenyl]urea

• ChemBase编号: 630795
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)Nc1ccc(c2[nH]ncc2)cc1)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)Nc1ccc(cc1)c1ccn[nH]1)C
• InChI: InChI=1S/C18H23N7O2/c1-13(17-24-20-12-25(17)10-3-11-27-2)21-18(26)22-15-6-4-14(5-7-15)16-8-9-19-23-16/h4-9,12-13H,3,10-11H2,1-2H3,(H,19,23)(H2,21,22,26)
• InChIKey: RRUSWXZIYLCRIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-[4-(1H-pyrazol-5-yl)phenyl]urea
• IUPAC传统名: 3-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-1-[4-(2H-pyrazol-3-yl)phenyl]urea
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-N'-[4-(1H-pyrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.071801
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.49636072
• LogD (pH = 7.4): 0.4966271
• Log P: 0.4966396
• 摩尔折射率: 105.6056 cm^3
• 极化性: 39.44089 Å^3
• 极化表面积: 109.75 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: 3
• Log P: 1.31
• LOG S: -3.01
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 8