6-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepane-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 405077
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C15H19N5O3/c21-12-9-19(11-3-5-16-6-4-11)7-8-20(10-12)15(23)13-1-2-14(22)18-17-13/h3-6,12,21H,1-2,7-10H2,(H,18,22)
• InChIKey: DPIVLPNSFQCYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepane-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepane-1-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)carbonyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.642114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9149287
• LogD (pH = 7.4): -1.7633499
• Log P: -0.9320635
• 摩尔折射率: 83.1321 cm^3
• 极化性: 31.370668 Å^3
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -3.15
• LOG S: -0.13
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 2