N1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide

• ChemBase编号: 688663
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(nn(c1)CC)C)NC(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: CCn1nc(c(c1)NC(=O)N1CCC(CC1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C18H25N5O3/c1-3-23-12-16(13(2)21-23)20-18(25)22-8-6-14(7-9-22)17(24)19-11-15-5-4-10-26-15/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: LKEYLOSBXKYMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-(1-ethyl-3-methylpyrazol-4-yl)-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide
• 别名: N~1~-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N~4~-(2-furylmethyl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.206787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51514107
• LogD (pH = 7.4): 0.51529765
• Log P: 0.5153648
• 摩尔折射率: 109.7389 cm^3
• 极化性: 36.564297 Å^3
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.21
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 5