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

• ChemBase编号: 862982
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H29N5O3/c1-18(31)20-7-5-6-19(16-20)17-29-14-11-21(12-15-29)30-24(10-13-26-30)28-25(32)27-22-8-3-4-9-23(22)33-2/h3-10,13,16,21H,11-12,14-15,17H2,1-2H3,(H2,27,28,32)
• InChIKey: FQRGNEFPLCVNQB-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-methoxyphenyl)urea
• IUPAC传统名: 3-(2-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methoxyphenyl)urea
• 别名: N-{1-[1-(3-acetylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methoxyphenyl)urea

理论计算性质

JChem

• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.721504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7558929
• LogD (pH = 7.4): 2.4092295
• Log P: 2.7870617
• 摩尔折射率: 141.1392 cm^3
• 极化性: 48.506794 Å^3

Provided by Chembridge

• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 2.83
• LOG S: -5.65