2-(dimethylamino)-2-(2-methylphenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 543022
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCC1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C19H26N4O/c1-15-7-4-5-8-16(15)17(22(2)3)18(24)20-13-19(9-10-19)14-23-12-6-11-21-23/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H,20,24)
• InChIKey: YOKOSHMDMIIANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

理论计算性质

JChem

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.445165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43280602
• LogD (pH = 7.4): 2.0289423
• Log P: 2.332227
• 摩尔折射率: 107.0056 cm^3
• 极化性: 37.073227 Å^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.36