N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 681620
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1n[nH]c2c1CCCC2)(C)C
• InChI: InChI=1S/C13H18N6OS/c1-13(2,11-18-19-12(14)21-11)15-10(20)9-7-5-3-4-6-8(7)16-17-9/h3-6H2,1-2H3,(H2,14,19)(H,15,20)(H,16,17)
• InChIKey: YKVIUZQWBYRAJN-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]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.965287
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.383478
• LogD (pH = 7.4): 1.3834829
• Log P: 1.3834842
• 摩尔折射率: 83.5139 cm^3
• 极化性: 29.731937 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.57
• LOG S: -1.91
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 3