N-{[1-(6-methylpyridin-2-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}cyclopropanamine

• ChemBase编号: 610335
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(nc(nc1CNC1CC1)C1COCC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1CNC1CC1)C1COCC1
• InChI: InChI=1S/C16H21N5O/c1-11-3-2-4-14(18-11)21-15(9-17-13-5-6-13)19-16(20-21)12-7-8-22-10-12/h2-4,12-13,17H,5-10H2,1H3
• InChIKey: AFBSXVDLDOWGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(6-methylpyridin-2-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-{[2-(6-methylpyridin-2-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}cyclopropanamine
• 别名: N-{[1-(6-methylpyridin-2-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3300502
• LogD (pH = 7.4): 1.2719057
• Log P: 1.5862153
• 摩尔折射率: 84.7482 cm^3
• 极化性: 32.13733 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.74
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5