1-ethyl-N-(furan-2-ylmethyl)-5-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 672346
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2occc2)Cc2ncccc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C18H20N4O2/c1-3-22-14(2)17(11-20-22)18(23)21(13-16-8-6-10-24-16)12-15-7-4-5-9-19-15/h4-11H,3,12-13H2,1-2H3
• InChIKey: LGFTXZZEPRYHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-5-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-ethyl-N-(2-furylmethyl)-5-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.610758
• LogD (pH = 7.4): 1.6282322
• Log P: 1.6284599
• 摩尔折射率: 102.6685 cm^3
• 极化性: 34.183647 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.69
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6