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

• ChemBase编号: 560015
• 分子式: C17H28ClN5O
• 平均质量: 353.89012
• 单一同位素质量: 353.19823822
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(CC1)N(C)CCCNC2=O)Cl)C
• InChI: InChI=1S/C17H28ClN5O/c1-4-14-13(15(18)22(3)20-14)12-23-10-6-17(7-11-23)16(24)19-8-5-9-21(17)2/h4-12H2,1-3H3,(H,19,24)
• InChIKey: YPYZNBDLNDGQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(5-chloro-3-ethyl-1-methyl-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: 13.257263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8687925
• LogD (pH = 7.4): -0.5631273
• Log P: 0.5315688
• 摩尔折射率: 108.7192 cm^3
• 极化性: 37.480766 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: 1.06
• LOG S: -2.69
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3