6-phenyl-2-{2-[(thiolan-3-yl)amino]ethyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 834424
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: N1=C(CCC(=O)N1CCNC1CCSC1)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCNC1CSCC1)c1ccccc1
• InChI: InChI=1S/C16H21N3OS/c20-16-7-6-15(13-4-2-1-3-5-13)18-19(16)10-9-17-14-8-11-21-12-14/h1-5,14,17H,6-12H2
• InChIKey: BPMHPDXEDMTALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-2-{2-[(thiolan-3-yl)amino]ethyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-phenyl-2-[2-(thiolan-3-ylamino)ethyl]-4,5-dihydropyridazin-3-one
• 别名: 6-phenyl-2-[2-(tetrahydro-3-thienylamino)ethyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6039158
• LogD (pH = 7.4): -0.25733143
• Log P: 1.4983796
• 摩尔折射率: 86.9962 cm^3
• 极化性: 33.797592 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.83
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5