1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-methylurea

• ChemBase编号: 707286
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(NC(=O)N(Cc2nc(on2)C2CCCC2)C)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N(Cc1noc(n1)C1CCCC1)C)C
• InChI: InChI=1S/C18H28N6O2/c1-5-13-14(6-2)21-24(4)16(13)20-18(25)23(3)11-15-19-17(26-22-15)12-9-7-8-10-12/h12H,5-11H2,1-4H3,(H,20,25)
• InChIKey: YQCWMZBVWSNBRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-methylurea
• IUPAC传统名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(4,5-diethyl-2-methylpyrazol-3-yl)-1-methylurea
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N'-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.7355385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.371399
• LogD (pH = 7.4): 3.3717752
• Log P: 3.3717802
• 摩尔折射率: 112.1897 cm^3
• 极化性: 37.120495 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6