{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 466781
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(c(cn1)C(NCCCn1nccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCCCn1cccn1)C
• InChI: InChI=1S/C19H25N5O/c1-15(20-10-4-12-23-13-5-11-21-23)19-14-22-24(16(19)2)17-6-8-18(25-3)9-7-17/h5-9,11,13-15,20H,4,10,12H2,1-3H3
• InChIKey: CTADDQPRJKRQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}[3-(pyrazol-1-yl)propyl]amine
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(1H-pyrazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7725425
• LogD (pH = 7.4): 0.47137284
• Log P: 2.365419
• 摩尔折射率: 111.5572 cm^3
• 极化性: 38.742104 Å^3
• 极化表面积: 56.9 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: 1
• Log P: 2.94
• LOG S: -4.23
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7