N-{[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 542366
• 分子式: C19H19ClFN3O
• 平均质量: 359.8250632
• 单一同位素质量: 359.12006814
• SMILES: c1(c2c(cc(cc2)Cl)F)oc(cc1)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Clc1ccc(c(c1)F)c1ccc(o1)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H19ClFN3O/c1-23-10-13(9-22-23)11-24(15-3-4-15)12-16-5-7-19(25-16)17-6-2-14(20)8-18(17)21/h2,5-10,15H,3-4,11-12H2,1H3
• InChIKey: HOCFLTWTQJAFTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[5-(4-chloro-2-fluorophenyl)-2-furyl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7665483
• LogD (pH = 7.4): 3.4591398
• Log P: 3.90676
• 摩尔折射率: 107.7537 cm^3
• 极化性: 37.83429 Å^3
• 极化表面积: 34.2 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: 0
• Log P: 4.34
• LOG S: -4.53
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 6