4-(4-chloro-1-ethyl-1H-pyrazole-5-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 609152
• 分子式: C16H26ClN5O
• 平均质量: 339.86354
• 单一同位素质量: 339.18258816
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)n(ncc1Cl)CC
• Canonical SMILES: CCn1ncc(c1C(=O)N1CCN(C2(C1)CCN(CC2)C)C)Cl
• InChI: InChI=1S/C16H26ClN5O/c1-4-22-14(13(17)11-18-22)15(23)21-10-9-20(3)16(12-21)5-7-19(2)8-6-16/h11H,4-10,12H2,1-3H3
• InChIKey: YQCORRUTMNNSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1-ethyl-1H-pyrazole-5-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(4-chloro-2-ethylpyrazole-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3243356
• LogD (pH = 7.4): -1.2043225
• Log P: 0.37764648
• 摩尔折射率: 104.6549 cm^3
• 极化性: 35.52966 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.04
• LOG S: -2.57
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2