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

• ChemBase编号: 766773
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC3(N(CC2)C)CCNCC3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C21H29N5O/c1-16-14-17(2)26(23-16)19-6-4-18(5-7-19)20(27)25-13-12-24(3)21(15-25)8-10-22-11-9-21/h4-7,14,22H,8-13,15H2,1-3H3
• InChIKey: FOUBALOAXBJVFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8431246
• LogD (pH = 7.4): -1.357547
• Log P: 1.1026347
• 摩尔折射率: 109.1288 cm^3
• 极化性: 41.93636 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2