1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-[2-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase编号: 780714
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c2c(NC(=O)NC3CCN(CC4OCCC4)CC3)cccc2)nccc1
• Canonical SMILES: O=C(Nc1ccccc1n1cccn1)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H27N5O2/c26-20(23-18-6-1-2-7-19(18)25-11-4-10-21-25)22-16-8-12-24(13-9-16)15-17-5-3-14-27-17/h1-2,4,6-7,10-11,16-17H,3,5,8-9,12-15H2,(H2,22,23,26)
• InChIKey: JZVPDEPVETULCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-[2-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC传统名: 1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-[2-(pyrazol-1-yl)phenyl]urea
• 别名: N-[2-(1H-pyrazol-1-yl)phenyl]-N'-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 12.591999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2823267
• LogD (pH = 7.4): 0.45992547
• Log P: 1.6323004
• 摩尔折射率: 106.5619 cm^3
• 极化性: 40.757835 Å^3
• 极化表面积: 71.42 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: 2.05
• LOG S: -3.64
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5