4-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 372231
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCNCC3)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCN(C2(C1)CCNCC2)C)C
• InChI: InChI=1S/C15H25N5O/c1-12-13(10-19(3)17-12)14(21)20-9-8-18(2)15(11-20)4-6-16-7-5-15/h10,16H,4-9,11H2,1-3H3
• InChIKey: RAFVETOANYAQLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.584379
• LogD (pH = 7.4): -3.2072413
• Log P: -0.7548851
• 摩尔折射率: 94.5208 cm^3
• 极化性: 31.673239 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.41
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 1