N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 436804
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(cc(oc1CC)C(=O)NCCCc1c([nH]nc1C)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H30N4O2/c1-4-18-16(13-24-10-5-6-11-24)12-19(26-18)20(25)21-9-7-8-17-14(2)22-23-15(17)3/h12H,4-11,13H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: BYPOSXXZNUOUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.207366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.31681398
• LogD (pH = 7.4): 1.459673
• Log P: 2.2699053
• 摩尔折射率: 105.5786 cm^3
• 极化性: 39.09453 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 8