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

• ChemBase编号: 423426
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C17H19N5O3S/c1-11-2-3-15(25-11)13-8-14(21-20-13)16(23)18-9-12-10-26-17(19-12)22-4-6-24-7-5-22/h2-3,8,10H,4-7,9H2,1H3,(H,18,23)(H,20,21)
• InChIKey: WHDAZZYENGIVSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.689958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6025302
• LogD (pH = 7.4): 1.5819788
• Log P: 1.6031622
• 摩尔折射率: 98.178 cm^3
• 极化性: 37.30112 Å^3
• 极化表面积: 96.28 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: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -3.01
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 5