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

• ChemBase编号: 716186
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N(Cc2c(nns2)C)C)ccc1
• Canonical SMILES: Cc1cc(n(n1)Cc1cccc(c1)C(=O)N(Cc1snnc1C)C)C
• InChI: InChI=1S/C18H21N5OS/c1-12-8-13(2)23(20-12)10-15-6-5-7-16(9-15)18(24)22(4)11-17-14(3)19-21-25-17/h5-9H,10-11H2,1-4H3
• InChIKey: NDISEIINJLRVJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3287542
• LogD (pH = 7.4): 2.3314884
• Log P: 2.3315232
• 摩尔折射率: 111.4732 cm^3
• 极化性: 36.83042 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.72
• LOG S: -3.26
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5