N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide

• ChemBase编号: 749268
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(=O)N(c2c(C(=O)NCc3n[nH]c4c3CCC4)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H19N5O3/c24-16-8-9-23(18(26)20-16)15-7-2-1-4-12(15)17(25)19-10-14-11-5-3-6-13(11)21-22-14/h1-2,4,7H,3,5-6,8-10H2,(H,19,25)(H,21,22)(H,20,24,26)
• InChIKey: XZKHDGQQQBFKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.123609
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.62453777
• LogD (pH = 7.4): 0.6245688
• Log P: 0.6246514
• 摩尔折射率: 95.0854 cm^3
• 极化性: 35.15355 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.59
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4