1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 862457
• 分子式: C13H22N6OS
• 平均质量: 310.41838
• 单一同位素质量: 310.15758035
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C13H22N6OS/c1-16-11-21-8-12(16)13(20)18-5-2-17(3-6-18)4-7-19-10-14-9-15-19/h9-10,12H,2-8,11H2,1H3/t12-/m0/s1
• InChIKey: GHWMGNSFYASUBA-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 摩尔折射率: 95.951 cm^3
• 极化性: 32.330627 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9441847
• LogD (pH = 7.4): -0.87216246
• Log P: -0.82309926

Provided by Chembridge

• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.04