4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]aniline

• ChemBase编号: 744860
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1(nc(cc1C)C)c1ccc(NCc2n(ccn2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)NCc1nccn1C
• InChI: InChI=1S/C16H19N5/c1-12-10-13(2)21(19-12)15-6-4-14(5-7-15)18-11-16-17-8-9-20(16)3/h4-10,18H,11H2,1-3H3
• InChIKey: BPKZZZXSOBLWIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]aniline
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[(1-methylimidazol-2-yl)methyl]aniline
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.207328
• LogD (pH = 7.4): 1.7474453
• Log P: 1.7656195
• 摩尔折射率: 86.1458 cm^3
• 极化性: 32.079628 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.93
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4