6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 682428
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: N1=C(C(=O)N(Cc2cscc2)CC2OCCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C15H19N3O3S/c19-14-4-3-13(16-17-14)15(20)18(8-11-5-7-22-10-11)9-12-2-1-6-21-12/h5,7,10,12H,1-4,6,8-9H2,(H,17,19)
• InChIKey: JYNJEEKVHOUCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: 6-oxo-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.642189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1012079
• LogD (pH = 7.4): 1.1011862
• Log P: 1.1012082
• 摩尔折射率: 82.751 cm^3
• 极化性: 31.697243 Å^3
• 极化表面积: 71.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.44
• 极化表面积: 71.0 Å^2