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

• ChemBase编号: 621018
• 分子式: C18H17N7OS
• 平均质量: 379.43888
• 单一同位素质量: 379.1215292
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc(n[nH]1)c1n(ccc1)C)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H17N7OS/c1-25-9-5-8-14(25)12-10-13(22-21-12)16(26)20-15(11-6-3-2-4-7-11)17-23-24-18(19)27-17/h2-10,15H,1H3,(H2,19,24)(H,20,26)(H,21,22)
• InChIKey: VIKSQGZLQCIFSV-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-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 39.470165 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
• Acid pKa: 9.362068
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8927524
• LogD (pH = 7.4): 1.8882254
• Log P: 1.8928233
• 摩尔折射率: 105.6976 cm^3

Provided by Chembridge

• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.27