3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase编号: 856453
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)NCCCn2c(C3CC3)ccn2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc(o1)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H22N6O2/c1-13-23-24-18(27-13)15-5-7-16(8-6-15)22-19(26)20-10-2-12-25-17(9-11-21-25)14-3-4-14/h5-9,11,14H,2-4,10,12H2,1H3,(H2,20,22,26)
• InChIKey: HTELIRQMEZKDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.897697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1429449
• LogD (pH = 7.4): 1.1432278
• Log P: 1.1432327
• 摩尔折射率: 125.1632 cm^3
• 极化性: 38.312473 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7