{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)[1-(pyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 722343
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN(C(Cc1ncccc1)C)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(C(Cc1ccccn1)C)C
• InChI: InChI=1S/C20H25N5O/c1-16(10-19-6-4-5-9-22-19)24(2)12-17-7-8-20(26-3)18(11-17)13-25-15-21-14-23-25/h4-9,11,14-16H,10,12-13H2,1-3H3
• InChIKey: FSWIIHMGGAGVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)[1-(pyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)[1-(pyridin-2-yl)propan-2-yl]amine
• 别名: N-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-methyl-1-pyridin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8150638
• LogD (pH = 7.4): 0.7038845
• Log P: 2.4646451
• 摩尔折射率: 114.8057 cm^3
• 极化性: 39.475952 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -0.95
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8