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

• ChemBase编号: 476065
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(sc(nc1CC)C)Cn1c(=O)cc(N2CC(CC2)CN)cn1
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)Cc1sc(nc1CC)C
• InChI: InChI=1S/C16H23N5OS/c1-3-14-15(23-11(2)19-14)10-21-16(22)6-13(8-18-21)20-5-4-12(7-17)9-20/h6,8,12H,3-5,7,9-10,17H2,1-2H3
• InChIKey: USLPGJSMVAXUHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6829858
• LogD (pH = 7.4): -2.246592
• Log P: 0.34176907
• 摩尔折射率: 93.316 cm^3
• 极化性: 34.80075 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: 0.46
• LOG S: -2.02
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5