1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[6-(propan-2-yl)pyridin-2-yl]piperazine

• ChemBase编号: 377531
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(c(nn(c1)CCC)C)CN1CCN(c2nc(C(C)C)ccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN(CC1)c1cccc(n1)C(C)C)C
• InChI: InChI=1S/C20H31N5/c1-5-9-25-15-18(17(4)22-25)14-23-10-12-24(13-11-23)20-8-6-7-19(21-20)16(2)3/h6-8,15-16H,5,9-14H2,1-4H3
• InChIKey: YCJWROQNPXEMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[6-(propan-2-yl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-(6-isopropylpyridin-2-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(6-isopropylpyridin-2-yl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7727622
• LogD (pH = 7.4): 3.6172254
• Log P: 3.8431203
• 摩尔折射率: 115.8663 cm^3
• 极化性: 39.634052 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.41
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6