methyl[(1-phenyl-1H-pyrazol-4-yl)methyl][(1-phenyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 780859
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1(c(ccn1)CN(Cc1cn(nc1)c1ccccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccnn1c1ccccc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-24(15-18-14-23-25(16-18)19-8-4-2-5-9-19)17-21-12-13-22-26(21)20-10-6-3-7-11-20/h2-14,16H,15,17H2,1H3
• InChIKey: MWTOYISHBVEPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenyl-1H-pyrazol-4-yl)methyl][(1-phenyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: methyl[(2-phenylpyrazol-3-yl)methyl][(1-phenylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)-N-[(1-phenyl-1H-pyrazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3369746
• LogD (pH = 7.4): 3.6163554
• Log P: 3.730754
• 摩尔折射率: 105.8142 cm^3
• 极化性: 41.20059 Å^3
• 极化表面积: 38.88 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: 3.64
• LOG S: -3.81
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6