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

• ChemBase编号: 652207
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O2/c26-19-4-3-18(22-23-19)20(27)25-11-7-17(14-25)16-5-9-24(10-6-16)13-15-2-1-8-21-12-15/h1-2,8,12,16-17H,3-7,9-11,13-14H2,(H,23,26)
• InChIKey: VUUMSIWYFYYMFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.532354
• LogD (pH = 7.4): -0.8033404
• Log P: 0.4299665
• 摩尔折射率: 102.9207 cm^3
• 极化性: 39.54545 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 0.94
• LOG S: -3.04
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 4