1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase编号: 820946
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2C(C(=O)Nc3cnc(cc3)C)CNCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCNCC1C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H26N6O2/c1-4-8-24-12-16(14(3)23-24)19(27)25-9-7-20-11-17(25)18(26)22-15-6-5-13(2)21-10-15/h5-6,10,12,17,20H,4,7-9,11H2,1-3H3,(H,22,26)
• InChIKey: XIQNNRODTXOWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.213027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4729867
• LogD (pH = 7.4): 0.04397113
• Log P: 0.2118097
• 摩尔折射率: 114.9945 cm^3
• 极化性: 38.86961 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.29
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5