4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[(2S)-pyrrolidine-2-carbonyl]piperidine

• ChemBase编号: 502013
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)[C@H]2NCCC2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C15H25N5OS/c1-19-13(17-18-15(19)22-2)10-11-5-8-20(9-6-11)14(21)12-4-3-7-16-12/h11-12,16H,3-10H2,1-2H3/t12-/m0/s1
• InChIKey: DEXVXNNEVFVAAZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[(2S)-pyrrolidine-2-carbonyl]piperidine
• IUPAC传统名: 4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-[(2S)-pyrrolidine-2-carbonyl]piperidine
• 别名: 4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-[(2S)-pyrrolidin-2-ylcarbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6254625
• LogD (pH = 7.4): -1.7764393
• Log P: 0.58185804
• 摩尔折射率: 90.7918 cm^3
• 极化性: 34.407837 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4