3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-[1-(1,2-oxazol-3-yl)ethyl]urea

• ChemBase编号: 666137
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(NC(=O)N(C(c2nocc2)C)C)cc(nn1C)C1CC1
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C14H19N5O2/c1-9(11-6-7-21-17-11)18(2)14(20)15-13-8-12(10-4-5-10)16-19(13)3/h6-10H,4-5H2,1-3H3,(H,15,20)
• InChIKey: JYUWRTOBGNVQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-[1-(1,2-oxazol-3-yl)ethyl]urea
• IUPAC传统名: 3-(5-cyclopropyl-2-methylpyrazol-3-yl)-1-methyl-1-[1-(1,2-oxazol-3-yl)ethyl]urea
• 别名: N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-N-(1-isoxazol-3-ylethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.218638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4920192
• LogD (pH = 7.4): 1.4923303
• Log P: 1.4923348
• 摩尔折射率: 89.5648 cm^3
• 极化性: 28.95238 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.83
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4