3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 380384
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)N(C)CCCNC2=O)C
• InChI: InChI=1S/C18H31N5O/c1-5-23-15(3)16(14(2)20-23)13-22-11-7-18(8-12-22)17(24)19-9-6-10-21(18)4/h5-13H2,1-4H3,(H,19,24)
• InChIKey: WGUFADWUTDJOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.155517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9584172
• LogD (pH = 7.4): -1.4094613
• Log P: 0.06834692
• 摩尔折射率: 109.1847 cm^3
• 极化性: 37.32022 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.17
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3