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

• ChemBase编号: 513297
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCCCn1cncc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CNCCCn1cncc1
• InChI: InChI=1S/C23H25N5O/c1-27-17-20(16-24-12-5-14-28-15-13-25-18-28)23(26-27)19-8-10-22(11-9-19)29-21-6-3-2-4-7-21/h2-4,6-11,13,15,17-18,24H,5,12,14,16H2,1H3
• InChIKey: KCEFQTQCNXZEPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26327106
• LogD (pH = 7.4): 1.191413
• Log P: 3.4597042
• 摩尔折射率: 126.0203 cm^3
• 极化性: 45.431534 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.95
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 9