4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 422372
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC3(N(CC2)C)CCC(=O)NCC3)ccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H31N5O/c1-17-13-18(2)27(24-17)20-6-4-5-19(14-20)15-26-12-11-25(3)22(16-26)8-7-21(28)23-10-9-22/h4-6,13-14H,7-12,15-16H2,1-3H3,(H,23,28)
• InChIKey: QYQDVUXDOIDAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.772299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8278501
• LogD (pH = 7.4): -0.3388545
• Log P: 1.4708735
• 摩尔折射率: 113.4678 cm^3
• 极化性: 43.997826 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: 1.04
• LOG S: -2.87
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3