N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 417626
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1oc(cc1)CSc1ncccn1)C
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H19N5O2S/c1-11-14(12(2)22-21-11)6-9-18-16(23)15-5-4-13(24-15)10-25-17-19-7-3-8-20-17/h3-5,7-8H,6,9-10H2,1-2H3,(H,18,23)(H,21,22)
• InChIKey: XXMWDTMMDDBUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.90229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5208782
• LogD (pH = 7.4): 1.5242964
• Log P: 1.5243403
• 摩尔折射率: 99.2827 cm^3
• 极化性: 36.400425 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.45
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7