6-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 393051
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1nc(cn1CC1CCN(C(=O)C2=NNC(=O)CC2)CC1)C1CCCC1
• Canonical SMILES: O=C(C1=NNC(=O)CC1)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C18H26N6O2/c25-17-6-5-15(19-21-17)18(26)23-9-7-13(8-10-23)11-24-12-16(20-22-24)14-3-1-2-4-14/h12-14H,1-11H2,(H,21,25)
• InChIKey: WUMHGOMRDZRZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-({4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.295471
• LogD (pH = 7.4): 1.2954532
• Log P: 1.2954752
• 摩尔折射率: 107.57 cm^3
• 极化性: 36.586662 Å^3
• 极化表面积: 92.48 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: 1.23
• LOG S: -2.86
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 4