1-methyl-9-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 486454
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3C)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C20H25N5O2/c1-14-4-3-5-15(12-14)17-16(13-22-23-17)18(26)25-9-6-20(7-10-25)19(27)21-8-11-24(20)2/h3-5,12-13H,6-11H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: UKEOLYHINOVKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 10.812173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09286103
• LogD (pH = 7.4): 1.0263283
• Log P: 1.1000644
• 摩尔折射率: 104.748 cm^3
• 极化性: 40.538208 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.11
• LOG S: -3.28
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2