{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(pyrazin-2-yl)ethyl]amine

• ChemBase编号: 400459
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCCc1nccnc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCCc1cnccn1)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-29-22-9-5-6-18(14-22)23-19(15-24-11-10-20-16-25-12-13-26-20)17-28(27-23)21-7-3-2-4-8-21/h2-9,12-14,16-17,24H,10-11,15H2,1H3
• InChIKey: UJEKDDJCOQCQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(pyrazin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[2-(pyrazin-2-yl)ethyl]amine
• 别名: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(2-pyrazinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.027518548
• LogD (pH = 7.4): 1.2483788
• Log P: 3.1004305
• 摩尔折射率: 113.3711 cm^3
• 极化性: 45.71301 Å^3
• 极化表面积: 64.86 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: 2.99
• LOG S: -4.72
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7