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

• ChemBase编号: 735090
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H24N4O2/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/h4-5,7,9,11,16H,3,6,8,10,12-13H2,1-2H3
• InChIKey: FFIIFSZTPLCTSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2446132
• LogD (pH = 7.4): 1.2621013
• Log P: 1.2623292
• 摩尔折射率: 103.9197 cm^3
• 极化性: 35.056805 Å^3
• 极化表面积: 60.25 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: 1.46
• LOG S: -1.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6