N,N-dimethyl-3-{3-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide

• ChemBase编号: 496415
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1cc(CCC(=O)N(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)CCC(=O)N(C)C)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H24N6O2S/c1-12-19-17(22-21-12)26-10-9-18-16(25)20-14-6-4-5-13(11-14)7-8-15(24)23(2)3/h4-6,11H,7-10H2,1-3H3,(H2,18,20,25)(H,19,21,22)
• InChIKey: CEIPSTOESDLHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{3-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide
• IUPAC传统名: N,N-dimethyl-3-{3-[({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide
• 别名: N,N-dimethyl-3-(3-{[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}amino)carbonyl]amino}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.357568
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0692127
• LogD (pH = 7.4): 2.0257308
• Log P: 2.0698128
• 摩尔折射率: 106.0289 cm^3
• 极化性: 38.984222 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.81
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8