1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-phenylpiperazine

• ChemBase编号: 606920
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCNC(C1)c1ccccc1)C
• InChI: InChI=1S/C18H24N4O/c1-3-10-22-12-16(14(2)20-22)18(23)21-11-9-19-17(13-21)15-7-5-4-6-8-15/h4-8,12,17,19H,3,9-11,13H2,1-2H3
• InChIKey: FUCYUCRESYQAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-phenylpiperazine
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-3-phenylpiperazine
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-phenylpiperazine

理论计算性质

JChem

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25170684
• LogD (pH = 7.4): 1.7417427
• Log P: 1.9581107
• 摩尔折射率: 102.7355 cm^3
• 极化性: 34.93441 Å^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.65