(S)-cyclopropyl[3-(oxan-4-yl)-1-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methanamine

• ChemBase编号: 493479
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(nn1c1ccncc1)C1CCOCC1)[C@H](C1CC1)N
• Canonical SMILES: N[C@H](c1nc(nn1c1ccncc1)C1CCOCC1)C1CC1
• InChI: InChI=1S/C16H21N5O/c17-14(11-1-2-11)16-19-15(12-5-9-22-10-6-12)20-21(16)13-3-7-18-8-4-13/h3-4,7-8,11-12,14H,1-2,5-6,9-10,17H2/t14-/m0/s1
• InChIKey: MSCRWVQEZYRCKP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (S)-cyclopropyl[3-(oxan-4-yl)-1-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methanamine
• IUPAC传统名: (S)-cyclopropyl[5-(oxan-4-yl)-2-(pyridin-4-yl)-1,2,4-triazol-3-yl]methanamine
• 别名: (S)-1-cyclopropyl-1-[1-pyridin-4-yl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4607146
• LogD (pH = 7.4): -0.012769467
• Log P: 1.1338981
• 摩尔折射率: 84.2997 cm^3
• 极化性: 32.8741 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.78
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 4