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

• ChemBase编号: 572673
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C19H23N5O3/c1-23-11-8-20-18(27)19(23)6-9-24(10-7-19)17(26)16-12-15(21-22-16)13-2-4-14(25)5-3-13/h2-5,12,25H,6-11H2,1H3,(H,20,27)(H,21,22)
• InChIKey: VYOXADFOMHCQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[5-(4-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 9.136727
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0604472
• LogD (pH = 7.4): 0.10909516
• Log P: 0.20307882
• 摩尔折射率: 101.5652 cm^3
• 极化性: 39.383896 Å^3
• 极化表面积: 101.56 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: 5
• 质子供体: 3
• Log P: -1.44
• LOG S: -1.39
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 2