4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide

• ChemBase编号: 339912
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCc2nnc(s2)C)cc1
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H21N5OS/c1-12-10-13(2)23(22-12)11-15-4-6-16(7-5-15)18(24)19-9-8-17-21-20-14(3)25-17/h4-7,10H,8-9,11H2,1-3H3,(H,19,24)
• InChIKey: HSLMXACRYPNALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.055691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4608188
• LogD (pH = 7.4): 1.463555
• Log P: 1.4635899
• 摩尔折射率: 111.7012 cm^3
• 极化性: 36.819427 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.04
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6