N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 508868
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)CCC)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1ccc(o1)CSc1ncccn1)C
• InChI: InChI=1S/C18H21N5O2S/c1-3-5-13-10-14(22-21-13)11-23(2)17(24)16-7-6-15(25-16)12-26-18-19-8-4-9-20-18/h4,6-10H,3,5,11-12H2,1-2H3,(H,21,22)
• InChIKey: HVSHHUDWACSNQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3763378
• LogD (pH = 7.4): 2.3765452
• Log P: 2.3765478
• 摩尔折射率: 103.4357 cm^3
• 极化性: 38.311283 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.37
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8