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

• ChemBase编号: 731538
• 分子式: C13H15N7OS
• 平均质量: 317.3695
• 单一同位素质量: 317.10587914
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C13H15N7OS/c1-20-6-2-3-10(20)8-7-9(17-16-8)12(21)15-5-4-11-18-19-13(14)22-11/h2-3,6-7H,4-5H2,1H3,(H2,14,19)(H,15,21)(H,16,17)
• InChIKey: XIWNSFSLPACCIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.377286
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.19333561
• LogD (pH = 7.4): 0.18896621
• Log P: 0.19340672
• 摩尔折射率: 86.0391 cm^3
• 极化性: 31.756397 Å^3
• 极化表面积: 114.51 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: 3
• Log P: -0.59
• LOG S: -2.32
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 5