methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 348188
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(c1ccncn1)C)C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H25N5O/c1-18(23-13-14-25-17-26-23)28(2)15-20-16-29(3)27-24(20)19-9-11-22(12-10-19)30-21-7-5-4-6-8-21/h4-14,16-18H,15H2,1-3H3
• InChIKey: KNTBVBLCKMVMES-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})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7742574
• LogD (pH = 7.4): 4.1681786
• Log P: 4.3270645
• 摩尔折射率: 129.7577 cm^3
• 极化性: 46.911716 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.53
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7