1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(dimethyl-1,2-oxazol-4-yl)-1-methylurea

• ChemBase编号: 659689
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(NC(=O)N(Cc2n[nH]c(c2)C2CC2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Nc1c(C)noc1C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C14H19N5O2/c1-8-13(9(2)21-18-8)15-14(20)19(3)7-11-6-12(17-16-11)10-4-5-10/h6,10H,4-5,7H2,1-3H3,(H,15,20)(H,16,17)
• InChIKey: VGGSYRHBBFPLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(dimethyl-1,2-oxazol-4-yl)-1-methylurea
• IUPAC传统名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(dimethyl-1,2-oxazol-4-yl)-1-methylurea
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(3,5-dimethylisoxazol-4-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 10.707482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.75356185
• LogD (pH = 7.4): 0.7534944
• Log P: 0.7536993
• 摩尔折射率: 80.6952 cm^3
• 极化性: 28.880188 Å^3
• 极化表面积: 87.05 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: 2
• Log P: 0.66
• LOG S: -1.87
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 4