3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 431778
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cc(n2nc(cc2C)C)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)CN1C(=O)NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C19H23N5O2/c1-13-10-14(2)24(22-13)16-5-3-4-15(11-16)12-23-17(25)19(21-18(23)26)6-8-20-9-7-19/h3-5,10-11,20H,6-9,12H2,1-2H3,(H,21,26)
• InChIKey: JJJLKJAWNGVSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.41553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4340608
• LogD (pH = 7.4): -1.7353659
• Log P: 0.5738792
• 摩尔折射率: 98.8545 cm^3
• 极化性: 38.146126 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 2.01
• LOG S: -3.49
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3