4-(4-chlorophenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}butanamide

• ChemBase编号: 567925
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCC1(CC1)Cn1cccn1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O/c19-16-7-5-15(6-8-16)3-1-4-17(23)20-13-18(9-10-18)14-22-12-2-11-21-22/h2,5-8,11-12H,1,3-4,9-10,13-14H2,(H,20,23)
• InChIKey: IGLOSQVAZGJDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}butanamide
• 别名: 4-(4-chlorophenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.985482
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3182647
• LogD (pH = 7.4): 3.3183978
• Log P: 3.3183994
• 摩尔折射率: 102.9062 cm^3
• 极化性: 35.646248 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.0
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8