N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]acetamide

• ChemBase编号: 670346
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)CC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C19H29N5O3/c1-14-4-5-17(27-14)11-24-8-7-23(10-16(24)6-9-25)13-19(26)20-18-12-22(3)21-15(18)2/h4-5,12,16,25H,6-11,13H2,1-3H3,(H,20,26)
• InChIKey: RGEBMULAUZYGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]acetamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.327596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8978071
• LogD (pH = 7.4): -0.3413703
• Log P: -0.07728964
• 摩尔折射率: 116.8761 cm^3
• 极化性: 39.62323 Å^3
• 极化表面积: 86.77 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: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.32
• 极化表面积: 86.77 Å^2
• 可自由旋转的化学键: 7