5-{4-[(3-hydroxypyrrolidin-3-yl)methyl]piperazin-1-yl}-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 597347
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: O=c1[nH]nc(c(c1)N1CCN(CC1)CC1(O)CNCC1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c25-17-12-16(18(22-21-17)15-4-2-1-3-5-15)24-10-8-23(9-11-24)14-19(26)6-7-20-13-19/h1-5,12,20,26H,6-11,13-14H2,(H,21,25)
• InChIKey: BGICCGYYWUWGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-hydroxypyrrolidin-3-yl)methyl]piperazin-1-yl}-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(3-hydroxypyrrolidin-3-yl)methyl]piperazin-1-yl}-6-phenyl-2H-pyridazin-3-one
• 别名: 5-{4-[(3-hydroxypyrrolidin-3-yl)methyl]piperazin-1-yl}-6-phenylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.094461
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.213888
• LogD (pH = 7.4): -2.9810383
• Log P: -0.86448264
• 摩尔折射率: 101.9206 cm^3
• 极化性: 38.573746 Å^3
• 极化表面积: 80.2 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: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -2.29
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 4