1-methyl-9-[3-(1H-pyrazol-4-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 576535
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1cc(c3c[nH]nc3)ccc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C19H23N5O2/c1-23-10-7-20-18(26)19(23)5-8-24(9-6-19)17(25)15-4-2-3-14(11-15)16-12-21-22-13-16/h2-4,11-13H,5-10H2,1H3,(H,20,26)(H,21,22)
• InChIKey: KAKFFMAQRKGAQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.94755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0474712
• LogD (pH = 7.4): 0.11747209
• Log P: 0.20079269
• 摩尔折射率: 100.0788 cm^3
• 极化性: 38.76592 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: -0.42
• LOG S: -2.73
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2