3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 775673
• 分子式: C18H17N7OS
• 平均质量: 379.43888
• 单一同位素质量: 379.1215292
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H17N7OS/c1-25-9-2-4-15(25)13-10-14(24-23-13)17(26)21-8-5-12-11-27-18(22-12)16-19-6-3-7-20-16/h2-4,6-7,9-11H,5,8H2,1H3,(H,21,26)(H,23,24)
• InChIKey: LQYRRYAJEHHGPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.56

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.377317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8275012
• LogD (pH = 7.4): 1.8231449
• Log P: 1.8275683
• 摩尔折射率: 123.9342 cm^3
• 极化性: 39.294785 Å^3
• 极化表面积: 101.38 Å^2