methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 476899
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)Cc1ccccn1
• InChI: InChI=1S/C24H24N4O/c1-27(18-21-8-6-7-15-25-21)16-20-17-28(2)26-24(20)19-11-13-23(14-12-19)29-22-9-4-3-5-10-22/h3-15,17H,16,18H2,1-2H3
• InChIKey: MPYZXSOSFPZUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: methyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})(pyridin-2-ylmethyl)amine
• 别名: N-methyl-1-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8033707
• LogD (pH = 7.4): 4.2675323
• Log P: 4.464138
• 摩尔折射率: 126.4426 cm^3
• 极化性: 45.991528 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.42
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7