3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 855967
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1[nH]c(cc1CNC(=O)Nc1c(CN2CCCCC2)cccc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-26-14-17-11-16(22-23-17)12-20-19(25)21-18-8-4-3-7-15(18)13-24-9-5-2-6-10-24/h3-4,7-8,11H,2,5-6,9-10,12-14H2,1H3,(H,22,23)(H2,20,21,25)
• InChIKey: AJAVWQZSAQXIGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.757267
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9992456
• LogD (pH = 7.4): 0.76498055
• Log P: 1.7987565
• 摩尔折射率: 104.4015 cm^3
• 极化性: 38.95924 Å^3
• 极化表面积: 82.28 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: 3
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 7