1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 709983
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H25N5O/c1-3-7-22-14(2)15(12-19-22)13-20-8-10-21(11-9-20)17(23)16-5-4-6-18-16/h4-6,12,18H,3,7-11,13H2,1-2H3
• InChIKey: JDVFVMWELUTKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46777028
• LogD (pH = 7.4): 1.3146596
• Log P: 1.3494679
• 摩尔折射率: 103.5545 cm^3
• 极化性: 34.486137 Å^3
• 极化表面积: 57.16 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: 3
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.4
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5