1-methyl-N-(oxolan-2-ylmethyl)-3-propyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 454580
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1cscc1)CC1CCCO1)C
• InChI: InChI=1S/C18H25N3O2S/c1-3-5-15-10-17(20(2)19-15)18(22)21(11-14-7-9-24-13-14)12-16-6-4-8-23-16/h7,9-10,13,16H,3-6,8,11-12H2,1-2H3
• InChIKey: IDEWTUQEYUNHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(oxolan-2-ylmethyl)-3-propyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(oxolan-2-ylmethyl)-5-propyl-N-(thiophen-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-methyl-3-propyl-N-(tetrahydro-2-furanylmethyl)-N-(3-thienylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8189898
• LogD (pH = 7.4): 2.819077
• Log P: 2.8190782
• 摩尔折射率: 107.5032 cm^3
• 极化性: 36.45924 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.78
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7