N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide

• ChemBase编号: 594957
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1c(c(sc1CNC(=O)COc1nnc(N2CCCC2)cc1)C)C
• Canonical SMILES: O=C(NCc1sc(c(n1)C)C)COc1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C16H21N5O2S/c1-11-12(2)24-16(18-11)9-17-14(22)10-23-15-6-5-13(19-20-15)21-7-3-4-8-21/h5-6H,3-4,7-10H2,1-2H3,(H,17,22)
• InChIKey: ZCZBUEHBXKLXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-{[6-(1-pyrrolidinyl)-3-pyridazinyl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 12.261362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4480549
• LogD (pH = 7.4): 1.4492481
• Log P: 1.4492687
• 摩尔折射率: 94.4235 cm^3
• 极化性: 34.69583 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.54
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6