3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-[(4-phenyloxan-4-yl)methyl]urea

• ChemBase编号: 555741
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-17-15-20(26(25-17)19-9-5-6-10-19)24-21(27)23-16-22(11-13-28-14-12-22)18-7-3-2-4-8-18/h2-4,7-8,15,19H,5-6,9-14,16H2,1H3,(H2,23,24,27)
• InChIKey: XLBGCOJGVMAYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-[(4-phenyloxan-4-yl)methyl]urea
• IUPAC传统名: 3-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-[(4-phenyloxan-4-yl)methyl]urea
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-N'-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.301379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.037397
• LogD (pH = 7.4): 3.0378947
• Log P: 3.0379014
• 摩尔折射率: 121.4424 cm^3
• 极化性: 42.0781 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.29
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5