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

• ChemBase编号: 430023
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(ncc1)Cc1c(OC)cccc1)NC(=O)NCCN1CCCCC1
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)NCCN1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-26-17-8-4-3-7-16(17)15-24-18(9-10-21-24)22-19(25)20-11-14-23-12-5-2-6-13-23/h3-4,7-10H,2,5-6,11-15H2,1H3,(H2,20,22,25)
• InChIKey: KOAMDECFTZPBBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.300563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7385277
• LogD (pH = 7.4): 1.0264231
• Log P: 2.0540502
• 摩尔折射率: 113.888 cm^3
• 极化性: 38.876144 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.09
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7