(1R,3S)-3-[1-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]cyclopentan-1-amine

• ChemBase编号: 589393
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: n1c(C2(CC2)c2ccccc2)nn(c1[C@@H]1C[C@H](N)CC1)CCCC
• Canonical SMILES: CCCCn1nc(nc1[C@H]1CC[C@H](C1)N)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H28N4/c1-2-3-13-24-18(15-9-10-17(21)14-15)22-19(23-24)20(11-12-20)16-7-5-4-6-8-16/h4-8,15,17H,2-3,9-14,21H2,1H3/t15-,17+/m0/s1
• InChIKey: YJQHGOINJDGFBJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[1-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-[2-butyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine
• 别名: (1R*,3S*)-3-[1-butyl-3-(1-phenylcyclopropyl)-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): 1.0224714
• LogD (pH = 7.4): 1.5071262
• Log P: 4.2239285
• 摩尔折射率: 119.492 cm^3
• 极化性: 37.782837 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.14
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 6