5-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 727995
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H24N4O3/c20-17-15(13-4-2-1-3-5-13)16(22-23-17)18(24)21-14-6-9-26-19(12-14)7-10-25-11-8-19/h1-5,14H,6-12H2,(H,21,24)(H3,20,22,23)
• InChIKey: DFKQYNMGBQWXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-phenyl-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-1,9-dioxaspiro[5.5]undec-4-yl-4-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.369703
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4912805
• LogD (pH = 7.4): 0.4912818
• Log P: 0.49132782
• 摩尔折射率: 99.279 cm^3
• 极化性: 38.56484 Å^3
• 极化表面积: 102.26 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: 3
• Log P: 0.28
• LOG S: -3.31
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 3