3-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 341150
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(nc(c1)C)Cc1ccccc1)NC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1cc(nn1Cc1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-12-20(26(23-15)13-16-8-4-3-5-9-16)22-21(27)25(2)14-18-17-10-6-7-11-19(17)28-24-18/h3-5,8-9,12H,6-7,10-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: AJKFIVAKQLICFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 3-(2-benzyl-5-methylpyrazol-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: N'-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.1868515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0841076
• LogD (pH = 7.4): 3.0845885
• Log P: 3.0845954
• 摩尔折射率: 119.798 cm^3
• 极化性: 40.178654 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 2.97
• LOG S: -4.5
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5