3-(3-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 344803
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H18FN5OS/c19-13-5-3-4-12(8-13)16-15(10-21-23-16)17(25)20-9-14-11-26-18(22-14)24-6-1-2-7-24/h3-5,8,10-11H,1-2,6-7,9H2,(H,20,25)(H,21,23)
• InChIKey: MZTQDEQXBPLQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.659966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1899219
• LogD (pH = 7.4): 3.1879854
• Log P: 3.190353
• 摩尔折射率: 99.4428 cm^3
• 极化性: 37.589886 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.62
• LOG S: -3.29
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5