2-{cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 723153
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(C1CC1)Cc1c(ccs1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(C1CC1)Cc1sccc1C)C
• InChI: InChI=1S/C18H26N4OS/c1-5-22-14(4)18(13(3)20-22)19-17(23)11-21(15-6-7-15)10-16-12(2)8-9-24-16/h8-9,15H,5-7,10-11H2,1-4H3,(H,19,23)
• InChIKey: BJQZNCIWLGPUJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-{cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-{cyclopropyl[(3-methyl-2-thienyl)methyl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.42623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1004795
• LogD (pH = 7.4): 2.6088932
• Log P: 2.8343947
• 摩尔折射率: 111.4981 cm^3
• 极化性: 37.31616 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7