3-(1-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea

• ChemBase编号: 743554
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C)Nc1ccccc1C
• InChI: InChI=1S/C25H29N5O2/c1-18-6-3-4-9-23(18)27-25(32)28-24-10-13-26-30(24)22-11-14-29(15-12-22)17-20-7-5-8-21(16-20)19(2)31/h3-10,13,16,22H,11-12,14-15,17H2,1-2H3,(H2,27,28,32)
• InChIKey: NFPLZZKWWRNWIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4269795
• LogD (pH = 7.4): 3.0804918
• Log P: 3.4581544
• 摩尔折射率: 139.7172 cm^3
• 极化性: 47.75073 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -6.17
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6