(1S)-1-[1-(3-chloro-2-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propane-1,3-diamine

• ChemBase编号: 629604
• 分子式: C17H24ClN5O
• 平均质量: 349.85836
• 单一同位素质量: 349.16693809
• SMILES: n1(c(nc(n1)C1CCOCC1)[C@@H](N)CCN)c1c(c(Cl)ccc1)C
• Canonical SMILES: NCC[C@@H](c1nc(nn1c1cccc(c1C)Cl)C1CCOCC1)N
• InChI: InChI=1S/C17H24ClN5O/c1-11-13(18)3-2-4-15(11)23-17(14(20)5-8-19)21-16(22-23)12-6-9-24-10-7-12/h2-4,12,14H,5-10,19-20H2,1H3/t14-/m0/s1
• InChIKey: RKGKQJZRFUXLCW-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[1-(3-chloro-2-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propane-1,3-diamine
• IUPAC传统名: (1S)-1-[2-(3-chloro-2-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-1,3-diamine
• 别名: (1S)-1-[1-(3-chloro-2-methylphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]propane-1,3-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7584012
• LogD (pH = 7.4): -0.7056694
• Log P: 1.9522672
• 摩尔折射率: 97.1758 cm^3
• 极化性: 37.817387 Å^3
• 极化表面积: 91.98 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: 2
• Log P: 1.9
• LOG S: -2.37
• 极化表面积: 91.98 Å^2
• 可自由旋转的化学键: 5