2-(2,5-dimethylphenoxy)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide

• ChemBase编号: 533567
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H25N3O2/c1-14-5-6-15(2)17(11-14)24-16(3)18(23)20-12-19(7-8-19)13-22-10-4-9-21-22/h4-6,9-11,16H,7-8,12-13H2,1-3H3,(H,20,23)
• InChIKey: QSTUTZKEADQCGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.135519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1032536
• LogD (pH = 7.4): 3.1033866
• Log P: 3.1033883
• 摩尔折射率: 104.7159 cm^3
• 极化性: 36.147636 Å^3
• 极化表面积: 56.15 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: 3.31
• LOG S: -4.42
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7