N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(thiophen-3-ylmethyl)cyclopropanamine

• ChemBase编号: 552993
• 分子式: C18H18FN3S
• 平均质量: 327.4190232
• 单一同位素质量: 327.12054681
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C1CC1)Cc1cscc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C1CC1)Cc1cscc1
• InChI: InChI=1S/C18H18FN3S/c19-16-3-1-14(2-4-16)18-15(9-20-21-18)11-22(17-5-6-17)10-13-7-8-23-12-13/h1-4,7-9,12,17H,5-6,10-11H2,(H,20,21)
• InChIKey: UZJAUEYABABZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(thiophen-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(thiophen-3-ylmethyl)cyclopropanamine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(3-thienylmethyl)cyclopropanamine

理论计算性质

JChem

• Acid pKa: 14.5011635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6384324
• LogD (pH = 7.4): 3.4096584
• Log P: 4.3650837
• 摩尔折射率: 92.1983 cm^3
• 极化性: 35.972782 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.85
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6