3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]urea

• ChemBase编号: 702869
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O2/c26-18-16-8-4-1-5-14(16)13-22-24(18)12-11-20-19(27)23-17-9-10-21-25(17)15-6-2-3-7-15/h1,4-5,8-10,13,15H,2-3,6-7,11-12H2,(H2,20,23,27)
• InChIKey: DCVSZISGZRPFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-[2-(1-oxophthalazin-2-yl)ethyl]urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-[2-(1-oxophthalazin-2(1H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.30978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0149171
• LogD (pH = 7.4): 2.0149784
• Log P: 2.0149796
• 摩尔折射率: 114.1695 cm^3
• 极化性: 37.683464 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.52
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 5