(1S,3R)-3-[1-(4-chloro-2-methylphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-amine

• ChemBase编号: 844002
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: n1(c(nc(n1)CCOC)[C@H]1C[C@@H](N)CCC1)c1c(cc(cc1)Cl)C
• Canonical SMILES: COCCc1nn(c(n1)[C@@H]1CCC[C@@H](C1)N)c1ccc(cc1C)Cl
• InChI: InChI=1S/C18H25ClN4O/c1-12-10-14(19)6-7-16(12)23-18(13-4-3-5-15(20)11-13)21-17(22-23)8-9-24-2/h6-7,10,13,15H,3-5,8-9,11,20H2,1-2H3/t13-,15+/m1/s1
• InChIKey: QMSJGSQEEGWNPF-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[1-(4-chloro-2-methylphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-amine
• IUPAC传统名: (1S,3R)-3-[2-(4-chloro-2-methylphenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
• 别名: (1S*,3R*)-3-[1-(4-chloro-2-methylphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]cyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3940421
• LogD (pH = 7.4): 0.8781928
• Log P: 3.5954583
• 摩尔折射率: 98.1869 cm^3
• 极化性: 38.04263 Å^3
• 极化表面积: 65.96 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.53
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 5