N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 512151
• 分子式: C18H21FN4
• 平均质量: 312.3845432
• 单一同位素质量: 312.17502491
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H21FN4/c1-12-16-7-14(19)3-6-17(16)21-18(12)11-23(15-4-5-15)10-13-8-20-22(2)9-13/h3,6-9,15,21H,4-5,10-11H2,1-2H3
• InChIKey: MWVGWYKTAJMQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 16.810343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.89552563
• LogD (pH = 7.4): 2.6341693
• Log P: 3.2074268
• 摩尔折射率: 101.5495 cm^3
• 极化性: 35.10844 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.76
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5