6-(3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 457559
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)CCC1=NNC(=O)CC1)Cc1ccncc1
• InChI: InChI=1S/C20H29N5O2/c1-2-24(14-16-9-11-21-12-10-16)18-4-3-13-25(15-18)20(27)8-6-17-5-7-19(26)23-22-17/h9-12,18H,2-8,13-15H2,1H3,(H,23,26)
• InChIKey: AQJQBWFMSOFOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-3-oxopropyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-(3-{3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}-3-oxopropyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4970136
• LogD (pH = 7.4): -0.74731237
• Log P: 0.39079037
• 摩尔折射率: 104.3109 cm^3
• 极化性: 40.26903 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.58
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 6