N-cyclopropyl-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 841235
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCNCC1C(=O)NC1CC1)C
• InChI: InChI=1S/C15H22N4O2S/c1-3-11-13(22-9(2)17-11)15(21)19-7-6-16-8-12(19)14(20)18-10-4-5-10/h10,12,16H,3-8H2,1-2H3,(H,18,20)
• InChIKey: RWVRNQJEXBLBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.831048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5181427
• LogD (pH = 7.4): -0.11259111
• Log P: 0.053750414
• 摩尔折射率: 84.0968 cm^3
• 极化性: 32.393658 Å^3
• 极化表面积: 74.33 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: 2
• Log P: -0.96
• LOG S: -2.04
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4