N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 383023
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: N1=C(C(=O)Nc2c(N3CCN(CC3)CC)c(Cl)ccc2)CCC(=O)N1
• Canonical SMILES: CCN1CCN(CC1)c1c(cccc1Cl)NC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C17H22ClN5O2/c1-2-22-8-10-23(11-9-22)16-12(18)4-3-5-13(16)19-17(25)14-6-7-15(24)21-20-14/h3-5H,2,6-11H2,1H3,(H,19,25)(H,21,24)
• InChIKey: QDJGUWZVCGSNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.563197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37521568
• LogD (pH = 7.4): 1.7411534
• Log P: 1.8876126
• 摩尔折射率: 99.4717 cm^3
• 极化性: 36.846134 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 1.96
• LOG S: -3.53
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4