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

• ChemBase编号: 628469
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(cc(o1)CN(Cc1ccc(Cn2nccc2)cc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H21N5O/c1-25(16-20-12-21(24-27-20)19-4-2-9-22-13-19)14-17-5-7-18(8-6-17)15-26-11-3-10-23-26/h2-13H,14-16H2,1H3
• InChIKey: ZIOXTTBEZKZINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[4-(pyrazol-1-ylmethyl)phenyl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]-N-{[3-(3-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): 0.5031373
• LogD (pH = 7.4): 2.26915
• Log P: 2.8913987
• 摩尔折射率: 116.6561 cm^3
• 极化性: 41.190754 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: 1.58
• LOG S: -2.16
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7