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

• ChemBase编号: 553652
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(n(nc(c1)C)Cc1ccc(Cl)cc1)NC(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1ccc(cc1)Cl)C)NCCN1CCCCC1
• InChI: InChI=1S/C19H26ClN5O/c1-15-13-18(25(23-15)14-16-5-7-17(20)8-6-16)22-19(26)21-9-12-24-10-3-2-4-11-24/h5-8,13H,2-4,9-12,14H2,1H3,(H2,21,22,26)
• InChIKey: POPHYHOIJCXUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-[2-(piperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-1-[2-(piperidin-1-yl)ethyl]urea
• 别名: N-[1-(4-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-N'-(2-piperidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.291031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15302813
• LogD (pH = 7.4): 1.9182111
• Log P: 2.9471364
• 摩尔折射率: 116.8211 cm^3
• 极化性: 39.985928 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -5.19
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6