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

• ChemBase编号: 681906
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cc(CN2CCCC2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C20H31N5O/c1-16(2)25-15-21-22-20(25)14-23(3)12-17-7-8-19(26-4)18(11-17)13-24-9-5-6-10-24/h7-8,11,15-16H,5-6,9-10,12-14H2,1-4H3
• InChIKey: CYRKORVVANAPSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6573952
• LogD (pH = 7.4): 0.5725037
• Log P: 1.8199425
• 摩尔折射率: 108.3223 cm^3
• 极化性: 40.868835 Å^3
• 极化表面积: 46.42 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: 2.23
• LOG S: -2.7
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8