3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea

• ChemBase编号: 584964
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1CC)c1ccc(NC(=O)N(Cc2n[nH]c3c2CCC3)C)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H22N6O2/c1-3-17-21-18(27-24-17)12-7-9-13(10-8-12)20-19(26)25(2)11-16-14-5-4-6-15(14)22-23-16/h7-10H,3-6,11H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: ZTGYOOFWPFQHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea
• 别名: N'-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.702155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4078298
• LogD (pH = 7.4): 3.407938
• Log P: 3.4079416
• 摩尔折射率: 115.0506 cm^3
• 极化性: 38.233074 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5