3-cyclopropyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 737029
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-22(18(23)16-9-15(20-21-16)12-7-8-12)10-14-11-24-17(19-14)13-5-3-2-4-6-13/h2-6,9,11-12H,7-8,10H2,1H3,(H,20,21)
• InChIKey: PLYRKXQCEOZKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.684826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.895873
• LogD (pH = 7.4): 2.8939023
• Log P: 2.896098
• 摩尔折射率: 104.8858 cm^3
• 极化性: 36.018394 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5