1-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-phenylpiperazine

• ChemBase编号: 715872
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C19H28N4/c1-4-10-23-16(2)18(13-20-23)14-22-12-11-21(3)19(15-22)17-8-6-5-7-9-17/h5-9,13,19H,4,10-12,14-15H2,1-3H3
• InChIKey: YYQDHTROMMWNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-phenylpiperazine
• IUPAC传统名: 1-methyl-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-2-phenylpiperazine
• 别名: 1-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2642706
• LogD (pH = 7.4): 2.0306416
• Log P: 3.0527542
• 摩尔折射率: 108.2593 cm^3
• 极化性: 37.33661 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.99
• LOG S: -2.17
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5