2-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 505748
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNCC1(CCNC1)O
• Canonical SMILES: O=c1ccc(nn1CCNCC1(O)CNCC1)c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c22-16-7-6-15(14-4-2-1-3-5-14)20-21(16)11-10-19-13-17(23)8-9-18-12-17/h1-7,18-19,23H,8-13H2
• InChIKey: MMCUKJXABFMVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)-6-phenylpyridazin-3-one
• 别名: 2-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)-6-phenylpyridazin-3(2H)-one

理论计算性质

Provided by Chembridge

• LOG S: -2.15
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: -0.77

JChem

• 摩尔折射率: 89.7974 cm^3
• 极化性: 34.481537 Å^3
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.025036
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.0226336
• LogD (pH = 7.4): -3.1746325
• Log P: 0.03662038