N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrazin-2-amine

• ChemBase编号: 590586
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(Cn2nccc2)c(ccc(c1)CNc1nccnc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CNc1cnccn1
• InChI: InChI=1S/C16H17N5O/c1-22-15-4-3-13(10-19-16-11-17-6-7-18-16)9-14(15)12-21-8-2-5-20-21/h2-9,11H,10,12H2,1H3,(H,18,19)
• InChIKey: ZTYOBNRFDCMFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrazin-2-amine
• IUPAC传统名: N-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrazin-2-amine
• 别名: N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-2-pyrazinamine

理论计算性质

JChem

• Acid pKa: 17.463493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3240107
• LogD (pH = 7.4): 1.3242683
• Log P: 1.3242717
• 摩尔折射率: 96.8433 cm^3
• 极化性: 31.787258 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.85
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6