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

• ChemBase编号: 322557
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(NC(=O)N(Cc2noc3c2CCCC3)C)n(ncc1)c1ccccc1
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-23(13-16-15-9-5-6-10-17(15)26-22-16)19(25)21-18-11-12-20-24(18)14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,21,25)
• InChIKey: VNEDSZQBIKYQFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.921141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8866806
• LogD (pH = 7.4): 2.886709
• Log P: 2.8867106
• 摩尔折射率: 100.0522 cm^3
• 极化性: 37.32402 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: 2.85
• LOG S: -4.2
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4