1-ethyl-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 562410
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CCN(Cc2occc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCN(CC1)Cc1ccco1)CC(C)C
• InChI: InChI=1S/C20H30N4O2/c1-4-24-19(13-17(22-24)12-15(2)3)20(25)21-16-7-9-23(10-8-16)14-18-6-5-11-26-18/h5-6,11,13,15-16H,4,7-10,12,14H2,1-3H3,(H,21,25)
• InChIKey: QQOPFJNQOISSAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[1-(2-furylmethyl)piperidin-4-yl]-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3046053
• LogD (pH = 7.4): 1.4551551
• Log P: 2.127251
• 摩尔折射率: 114.3852 cm^3
• 极化性: 39.171566 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.72
• LOG S: -3.28
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7