3-[(5-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 770859
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c(n(nc1)c1ccccc1)C
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cnn(c1C)c1ccccc1)CCNCC2
• InChI: InChI=1S/C18H21N5O2/c1-13-14(11-20-23(13)15-5-3-2-4-6-15)12-22-16(24)18(21-17(22)25)7-9-19-10-8-18/h2-6,11,19H,7-10,12H2,1H3,(H,21,25)
• InChIKey: XWZOMMBUXCHLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(5-methyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(5-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.453731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5642157
• LogD (pH = 7.4): -1.8667352
• Log P: 0.45480436
• 摩尔折射率: 94.263 cm^3
• 极化性: 36.386127 Å^3

Provided by Chembridge

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.0