N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 546026
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C16H18N6OS/c1-9-4-6-10(7-5-9)11-8-12(20-19-11)13(23)18-16(2,3)14-21-22-15(17)24-14/h4-8H,1-3H3,(H2,17,22)(H,18,23)(H,19,20)
• InChIKey: UWSKDSBVPPQLAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-(4-methylphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 2.247711
• LogD (pH = 7.4): 2.2438164
• Log P: 2.2477841
• 摩尔折射率: 96.0551 cm^3
• 极化性: 35.860424 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.426404
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: 1.26
• LOG S: -2.77
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4