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

• ChemBase编号: 413653
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H20N6OS/c1-22-6-4-5-15(22)13-9-14(21-20-13)16(24)18-10-12-11-25-17(19-12)23-7-2-3-8-23/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,18,24)(H,20,21)
• InChIKey: SICGNVDFMKISRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.371094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.190767
• LogD (pH = 7.4): 2.1867049
• Log P: 2.1912134
• 摩尔折射率: 98.6369 cm^3
• 极化性: 37.376694 Å^3
• 极化表面积: 78.84 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: 0.09
• LOG S: -3.19
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5