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

• ChemBase编号: 582542
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1n[nH]c(c1)COc1ccccc1F)C)C
• InChI: InChI=1S/C18H19FN4O2S/c1-11-10-26-17(20-11)12(2)23(3)18(24)15-8-13(21-22-15)9-25-16-7-5-4-6-14(16)19/h4-8,10,12H,9H2,1-3H3,(H,21,22)
• InChIKey: AHTIXHZLOOCFKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.076036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7472055
• LogD (pH = 7.4): 2.7464502
• Log P: 2.7473443
• 摩尔折射率: 97.6483 cm^3
• 极化性: 36.49015 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.42
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6