4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 380945
• 分子式: C17H30ClN5
• 平均质量: 339.9066
• 单一同位素质量: 339.21897367
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CCc1nn(c(c1CN1CCN(C2(C1)CCN(CC2)C)C)Cl)C
• InChI: InChI=1S/C17H30ClN5/c1-5-15-14(16(18)22(4)19-15)12-23-11-10-21(3)17(13-23)6-8-20(2)9-7-17/h5-13H2,1-4H3
• InChIKey: SDNCPAAORQYVOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.218579
• LogD (pH = 7.4): -1.51573
• Log P: 1.2911584
• 摩尔折射率: 108.9192 cm^3
• 极化性: 37.77845 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.13
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3