1-methyl-9-[2-(1H-pyrazol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 468041
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3C)CC2)c(n2nccc2)cccc1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C19H23N5O2/c1-22-14-10-20-18(26)19(22)7-12-23(13-8-19)17(25)15-5-2-3-6-16(15)24-11-4-9-21-24/h2-6,9,11H,7-8,10,12-14H2,1H3,(H,20,26)
• InChIKey: ZWDFYLCPQWQVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[2-(1H-pyrazol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[2-(pyrazol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[2-(1H-pyrazol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.898082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.910543
• LogD (pH = 7.4): 0.25233775
• Log P: 0.33520183
• 摩尔折射率: 99.6169 cm^3
• 极化性: 38.096687 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.16
• LOG S: -2.95
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2