3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 623227
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccsc1)CC1CCCO1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H25N3O2S/c1-13-17(14(2)20-19-13)5-6-18(22)21(10-15-7-9-24-12-15)11-16-4-3-8-23-16/h7,9,12,16H,3-6,8,10-11H2,1-2H3,(H,19,20)
• InChIKey: KCEJRSIKNHMVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2511652
• LogD (pH = 7.4): 2.2545485
• Log P: 2.254592
• 摩尔折射率: 96.9839 cm^3
• 极化性: 36.664528 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.62
• LOG S: -3.97
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7