1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea

• ChemBase编号: 843893
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)NCc2onc(c2)CCC)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H25N5O2/c1-4-5-18-11-19(27-24-18)12-21-20(26)22-17-8-6-16(7-9-17)13-25-15(3)10-14(2)23-25/h6-11H,4-5,12-13H2,1-3H3,(H2,21,22,26)
• InChIKey: CAGLLQFDPZOUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• 别名: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-N'-[(3-propylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.618693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8670747
• LogD (pH = 7.4): 2.8698103
• Log P: 2.8698456
• 摩尔折射率: 117.5031 cm^3
• 极化性: 39.05726 Å^3
• 极化表面积: 84.98 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: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.23
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7