3-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase编号: 474036
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)CCO2)Nc1ccccc1C
• InChI: InChI=1S/C25H29N5O2/c1-18-4-2-3-5-22(18)27-25(31)28-24-8-12-26-30(24)21-9-13-29(14-10-21)17-19-6-7-23-20(16-19)11-15-32-23/h2-8,12,16,21H,9-11,13-15,17H2,1H3,(H2,27,28,31)
• InChIKey: PPDLPOMUFBTZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.707655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9964535
• LogD (pH = 7.4): 2.7621298
• Log P: 3.7827241
• 摩尔折射率: 139.0872 cm^3
• 极化性: 47.56787 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: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -6.33
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5