N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 537116
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(sc(nn1)N)C(NC(=O)CCc1c(n(nc1C)C)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1nnc(s1)N)c1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H22N6OS/c1-11-14(12(2)24(3)23-11)9-10-15(25)20-16(13-7-5-4-6-8-13)17-21-22-18(19)26-17/h4-8,16H,9-10H2,1-3H3,(H2,19,22)(H,20,25)
• InChIKey: HFVTVZRYTKPOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.991388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5930045
• LogD (pH = 7.4): 1.5954852
• Log P: 1.5955269
• 摩尔折射率: 115.1325 cm^3
• 极化性: 38.25424 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6