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

• ChemBase编号: 554536
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C25H29N5O/c1-19(2)30(18-24-26-14-15-28(24)3)17-21-16-29(4)27-25(21)20-10-12-23(13-11-20)31-22-8-6-5-7-9-22/h5-16,19H,17-18H2,1-4H3
• InChIKey: UZJKTXKXJFMWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl]({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: isopropyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8802233
• LogD (pH = 7.4): 4.307901
• Log P: 4.552094
• 摩尔折射率: 135.4676 cm^3
• 极化性: 49.12141 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.51
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7