3-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 527195
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(ncc(c1)CN1CCC2(C(=O)NCCCN2C)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H31N5O/c1-17-5-6-20(13-18(17)2)27-16-19(14-24-27)15-26-11-7-22(8-12-26)21(28)23-9-4-10-25(22)3/h5-6,13-14,16H,4,7-12,15H2,1-3H3,(H,23,28)
• InChIKey: YMUHBANFTMBCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.159701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6805276
• LogD (pH = 7.4): 0.7933834
• Log P: 2.0654087
• 摩尔折射率: 114.2356 cm^3
• 极化性: 44.000256 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.05
• LOG S: -3.73
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3