N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 672295
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC1(c2sc(nn2)N)CCCCC1
• Canonical SMILES: Nc1nnc(s1)C1(CCCCC1)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H21N7OS/c1-24-9-5-6-13(24)11-10-12(21-20-11)14(25)19-17(7-3-2-4-8-17)15-22-23-16(18)26-15/h5-6,9-10H,2-4,7-8H2,1H3,(H2,18,23)(H,19,25)(H,20,21)
• InChIKey: CESZUYSCRRIKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.363031
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9837407
• LogD (pH = 7.4): 1.9792242
• Log P: 1.9838116
• 摩尔折射率: 102.3937 cm^3
• 极化性: 38.37455 Å^3
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.57
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 4