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

• ChemBase编号: 623825
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCC2(CC1)NCCNC2=O)C
• InChI: InChI=1S/C16H25N5O2/c1-4-21-12(3)13(11(2)19-21)14(22)20-9-5-16(6-10-20)15(23)17-7-8-18-16/h18H,4-10H2,1-3H3,(H,17,23)
• InChIKey: KCXIEGIWFYFNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.717195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.71042
• LogD (pH = 7.4): -1.2286513
• Log P: -1.0180651
• 摩尔折射率: 99.3537 cm^3
• 极化性: 33.15247 Å^3
• 极化表面积: 79.26 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: -1.05
• LOG S: -1.94
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2