(Z)-N-cyclopropyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide

• ChemBase编号: 251064
• 分子式: C20H20N4
• 平均质量: 316.3996
• 单一同位素质量: 316.16879666
• SMILES: c1(n(nc(c1)C)c1ccccc1)/N=C(\NC1CC1)/c1ccccc1
• Canonical SMILES: Cc1cc(n(n1)c1ccccc1)/N=C(/c1ccccc1)\NC1CC1
• InChI: InChI=1S/C20H20N4/c1-15-14-19(24(23-15)18-10-6-3-7-11-18)22-20(21-17-12-13-17)16-8-4-2-5-9-16/h2-11,14,17H,12-13H2,1H3,(H,21,22)
• InChIKey: DJHFIUQDNXTTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-cyclopropyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
• IUPAC传统名: (Z)-N-cyclopropyl-N'-(5-methyl-2-phenylpyrazol-3-yl)benzene-1-carboximidamide
• 别名: N-cyclopropyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenecarboximidamide

登记号

• MDL号: MFCD02709346
• PubChem SID: 164306974
• PubChem CID: 2324488

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2344491
• LogD (pH = 7.4): 2.9381566
• Log P: 3.992465
• 摩尔折射率: 98.1964 cm^3
• 极化性: 37.274963 Å^3
• 极化表面积: 42.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.07

产品相关信息

• 纯度: 95%