methyl({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 558508
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(cc(o1)CN(Cc1c(Cn2nccc2)cccc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1ccccc1Cn1cccn1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C21H21N5O/c1-25(16-20-13-21(24-27-20)17-7-10-22-11-8-17)14-18-5-2-3-6-19(18)15-26-12-4-9-23-26/h2-13H,14-16H2,1H3
• InChIKey: LRSKGYPJLOWZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[2-(pyrazol-1-ylmethyl)phenyl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[2-(1H-pyrazol-1-ylmethyl)phenyl]-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4931086
• LogD (pH = 7.4): 2.2518735
• Log P: 2.8913987
• 摩尔折射率: 116.6561 cm^3
• 极化性: 41.188904 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.23
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7