1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 614030
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc2oc(=O)n(c2cc1)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1ccc2c(c1)oc(=O)n2C)C
• InChI: InChI=1S/C18H23N5O3/c1-5-8-23-12(3)14(11(2)21-23)10-19-17(24)20-13-6-7-15-16(9-13)26-18(25)22(15)4/h6-7,9H,5,8,10H2,1-4H3,(H2,19,20,24)
• InChIKey: RZSCMQFUDWZVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC传统名: 1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.162045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6841955
• LogD (pH = 7.4): 1.6861035
• Log P: 1.6861286
• 摩尔折射率: 110.3463 cm^3
• 极化性: 36.574005 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 5