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

• ChemBase编号: 674508
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C16H25N5O2/c1-4-12-11(2)13(19-18-12)14(22)21-8-5-16(6-9-21)15(23)17-7-10-20(16)3/h4-10H2,1-3H3,(H,17,23)(H,18,19)
• InChIKey: CNNYXCOJUKWMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(3-ethyl-4-methyl-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: 11.707578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4768583
• LogD (pH = 7.4): -0.2736997
• Log P: -0.18110414
• 摩尔折射率: 89.0797 cm^3
• 极化性: 33.233234 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: -1.13
• LOG S: -1.87
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2