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

• ChemBase编号: 470367
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)COC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C23H29N5O4/c1-30-16-19-8-7-18(32-19)15-27-13-10-17(11-14-27)28-22(9-12-24-28)26-23(29)25-20-5-3-4-6-21(20)31-2/h3-9,12,17H,10-11,13-16H2,1-2H3,(H2,25,26,29)
• InChIKey: XMZULHRPIVBWKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35002854
• LogD (pH = 7.4): 1.4099995
• Log P: 2.0854387
• 摩尔折射率: 134.5719 cm^3
• 极化性: 46.03368 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.29
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 6