1-[2-({[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 652398
• 分子式: C15H27N7O2
• 平均质量: 337.42058
• 单一同位素质量: 337.22262314
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C15H27N7O2/c1-10(2)22-11(3)18-14(20-22)19-15(24)17-6-8-21-7-4-5-12(9-21)13(16)23/h10,12H,4-9H2,1-3H3,(H2,16,23)(H2,17,19,20,24)
• InChIKey: RQPSFJCEFBKYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.689296
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8012247
• LogD (pH = 7.4): -1.0272834
• Log P: -0.14161912
• 摩尔折射率: 104.1952 cm^3
• 极化性: 34.447872 Å^3
• 极化表面积: 118.17 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: 3
• Log P: 0.91
• LOG S: -2.44
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 6