[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl][1-(5-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 631768
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(Cc1ncc(cc1)C)C)C
• Canonical SMILES: CC(NC(c1nncn1C1CCCC1)C)Cc1ccc(cn1)C
• InChI: InChI=1S/C18H27N5/c1-13-8-9-16(19-11-13)10-14(2)21-15(3)18-22-20-12-23(18)17-6-4-5-7-17/h8-9,11-12,14-15,17,21H,4-7,10H2,1-3H3
• InChIKey: NFRSPWKEZIUEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl][1-(5-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: [1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl][1-(5-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(5-methyl-2-pyridinyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17679441
• LogD (pH = 7.4): 1.907562
• Log P: 2.4282634
• 摩尔折射率: 93.7007 cm^3
• 极化性: 35.778217 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -0.31
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6