N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 562162
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(C(N(C(=O)c2ccc(cc2)CCC(O)(C)C)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-13-18(14(2)22-21-13)15(3)23(6)19(24)17-9-7-16(8-10-17)11-12-20(4,5)25/h7-10,15,25H,11-12H2,1-6H3,(H,21,22)
• InChIKey: OMTZAWQKVZEOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.858757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.707724
• LogD (pH = 7.4): 2.7103994
• Log P: 2.7104337
• 摩尔折射率: 102.6187 cm^3
• 极化性: 38.35456 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.36
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6