3-methyl-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1-propyl-1H-pyrazole

• ChemBase编号: 386479
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: c1(c(nn(c1)CCC)C)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN2C(C1)CN(CC2)C)C
• InChI: InChI=1S/C16H29N5/c1-4-5-21-11-15(14(2)17-21)10-19-7-9-20-8-6-18(3)12-16(20)13-19/h11,16H,4-10,12-13H2,1-3H3
• InChIKey: CXNUIIAGFYRCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1-propyl-1H-pyrazole
• IUPAC传统名: 3-methyl-4-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1-propylpyrazole
• 别名: 2-methyl-8-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8088362
• LogD (pH = 7.4): -0.49855244
• Log P: 1.1072094
• 摩尔折射率: 99.1386 cm^3
• 极化性: 34.04025 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.95
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4