methyl 6-({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 512935
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(c2c(cc(NC(=O)NCc3n(cnn3)CCC)cc2)CCC1)C(=O)OC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccc2c(c1)CCCN2C(=O)OC
• InChI: InChI=1S/C18H24N6O3/c1-3-8-23-12-20-22-16(23)11-19-17(25)21-14-6-7-15-13(10-14)5-4-9-24(15)18(26)27-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H2,19,21,25)
• InChIKey: JSTJLRWWDXIUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-({[(4-propyl-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-[({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}carbonyl)amino]-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.509156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1282172
• LogD (pH = 7.4): 1.1283339
• Log P: 1.1283357
• 摩尔折射率: 103.2874 cm^3
• 极化性: 37.73887 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.74
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6