3-{1-[(2R)-2-amino-3-(ethylsulfanyl)propanoyl]piperidin-4-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 613859
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)[C@@H](N)CSCC)CC1)c1ccccc1
• Canonical SMILES: CCSC[C@@H](C(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C)N
• InChI: InChI=1S/C19H27N5O2S/c1-3-27-13-16(20)18(25)23-11-9-14(10-12-23)17-21-22(2)19(26)24(17)15-7-5-4-6-8-15/h4-8,14,16H,3,9-13,20H2,1-2H3/t16-/m0/s1
• InChIKey: ZCTKSJZWLXHGOY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2R)-2-amino-3-(ethylsulfanyl)propanoyl]piperidin-4-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(2R)-2-amino-3-(ethylsulfanyl)propanoyl]piperidin-4-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(2R)-2-amino-3-(ethylthio)propanoyl]piperidin-4-yl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.838822
• LogD (pH = 7.4): 0.85272956
• Log P: 1.5921979
• 摩尔折射率: 107.7628 cm^3
• 极化性: 41.672413 Å^3
• 极化表面积: 82.24 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.84
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 6