5-[4-(aminomethyl)piperidin-1-yl]-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 318980
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(c(=O)cc(N2CCC(CC2)CN)cn1)Cc1nc(sc1)CC
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1csc(n1)CC
• InChI: InChI=1S/C16H23N5OS/c1-2-15-19-13(11-23-15)10-21-16(22)7-14(9-18-21)20-5-3-12(8-17)4-6-20/h7,9,11-12H,2-6,8,10,17H2,1H3
• InChIKey: VQYWNDKJIGVNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyridazin-3-one
• 别名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4686716
• LogD (pH = 7.4): -2.0492482
• Log P: 0.5624433
• 摩尔折射率: 93.118 cm^3
• 极化性: 34.880997 Å^3
• 极化表面积: 74.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.0
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5