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

• ChemBase编号: 626377
• 分子式: C21H30ClN5
• 平均质量: 387.9494
• 单一同位素质量: 387.21897367
• SMILES: c1(c(n(nc1C)c1ccccc1)Cl)CN1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1c(C)nn(c1Cl)c1ccccc1)C
• InChI: InChI=1S/C21H30ClN5/c1-17-19(20(22)27(23-17)18-7-5-4-6-8-18)15-26-11-9-21(10-12-26)16-24(2)13-14-25(21)3/h4-8H,9-16H2,1-3H3
• InChIKey: MKBDEBBTXPQNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-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): -3.6146638
• LogD (pH = 7.4): -0.4341845
• Log P: 2.248581
• 摩尔折射率: 113.7506 cm^3
• 极化性: 44.46152 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: 3.03
• LOG S: -3.61
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3