3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]urea

• ChemBase编号: 376159
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1CC1CC1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c27-19-9-8-17(16-4-2-1-3-5-16)24-25(19)13-12-21-20(28)23-18-10-11-22-26(18)14-15-6-7-15/h1-5,8-11,15H,6-7,12-14H2,(H2,21,23,28)
• InChIKey: SMBKLERABZORSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]urea
• IUPAC传统名: 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]urea
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N'-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.33299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8107822
• LogD (pH = 7.4): 1.8108474
• Log P: 1.8108487
• 摩尔折射率: 118.2242 cm^3
• 极化性: 39.48624 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7