(1R,3S)-3-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}cyclopentan-1-amine

• ChemBase编号: 667496
• 分子式: C15H19ClN4
• 平均质量: 290.79116
• 单一同位素质量: 290.12982431
• SMILES: n1(c(nc(n1)C)[C@@H]1C[C@H](N)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)c1nc(nn1Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C15H19ClN4/c1-10-18-15(12-5-6-14(17)8-12)20(19-10)9-11-3-2-4-13(16)7-11/h2-4,7,12,14H,5-6,8-9,17H2,1H3/t12-,14+/m0/s1
• InChIKey: FKNFSUFSOXMZSQ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-{2-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}cyclopentan-1-amine
• 别名: (1R*,3S*)-3-[1-(3-chlorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4132154
• LogD (pH = 7.4): 0.0716614
• Log P: 2.7884667
• 摩尔折射率: 92.5462 cm^3
• 极化性: 31.158594 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.87
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 3