3-(5-methylfuran-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 606109
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H19N5O2S/c1-11-3-4-15(24-11)13-9-14(21-20-13)16(23)18-7-5-12-10-25-17-19-6-2-8-22(12)17/h3-4,9-10H,2,5-8H2,1H3,(H,18,23)(H,20,21)
• InChIKey: KPJNPJOAPRCYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.702926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6186572
• LogD (pH = 7.4): 0.6119574
• Log P: 0.63926893
• 摩尔折射率: 99.9461 cm^3
• 极化性: 37.56315 Å^3
• 极化表面积: 86.52 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: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.45
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5