2-({1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methyl-1H-pyrazol-4-yl}methyl)-2-azaspiro[4.4]nonane

• ChemBase编号: 757906
• 分子式: C21H37N5
• 平均质量: 359.55198
• 单一同位素质量: 359.30489621
• SMILES: c1(c(nn(c1)CCN1CCN(CC1)CC)C)CN1CC2(CC1)CCCC2
• Canonical SMILES: CCN1CCN(CC1)CCn1cc(c(n1)C)CN1CCC2(C1)CCCC2
• InChI: InChI=1S/C21H37N5/c1-3-23-10-12-24(13-11-23)14-15-26-17-20(19(2)22-26)16-25-9-8-21(18-25)6-4-5-7-21/h17H,3-16,18H2,1-2H3
• InChIKey: WPAZSDSDBMIKKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methyl-1H-pyrazol-4-yl}methyl)-2-azaspiro[4.4]nonane
• IUPAC传统名: 2-({1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylpyrazol-4-yl}methyl)-2-azaspiro[4.4]nonane
• 别名: 2-({1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methyl-1H-pyrazol-4-yl}methyl)-2-azaspiro[4.4]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8444936
• LogD (pH = 7.4): -0.5502987
• Log P: 2.2706275
• 摩尔折射率: 120.7239 cm^3
• 极化性: 42.52838 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.57
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6