methyl[2-methyl-3-(pyrrolidin-1-yl)propyl][(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 653844
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1n(cc(n1)CN(CC(CN1CCCC1)C)C)c1ccccc1
• Canonical SMILES: CC(CN1CCCC1)CN(Cc1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C18H27N5/c1-16(13-22-10-6-7-11-22)12-21(2)14-17-15-23(20-19-17)18-8-4-3-5-9-18/h3-5,8-9,15-16H,6-7,10-14H2,1-2H3
• InChIKey: LVGZWSKBJXJVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-methyl-3-(pyrrolidin-1-yl)propyl][(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: methyl[2-methyl-3-(pyrrolidin-1-yl)propyl][(1-phenyl-1,2,3-triazol-4-yl)methyl]amine
• 别名: N,2-dimethyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3-(1-pyrrolidinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3772
• LogD (pH = 7.4): -0.033616982
• Log P: 2.6647825
• 摩尔折射率: 95.6391 cm^3
• 极化性: 37.294533 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.02
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7