N-cyclopropyl-3-(5-methylfuran-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 699952
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C2CC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C18H19N3O2S/c1-11-7-8-24-17(11)10-21(13-4-5-13)18(22)15-9-14(19-20-15)16-6-3-12(2)23-16/h3,6-9,13H,4-5,10H2,1-2H3,(H,19,20)
• InChIKey: DSBRHDHZFDFDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(5-methylfuran-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(5-methylfuran-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-3-(5-methyl-2-furyl)-N-[(3-methyl-2-thienyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.657128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.404351
• LogD (pH = 7.4): 3.3818507
• Log P: 3.4046474
• 摩尔折射率: 94.5544 cm^3
• 极化性: 36.210846 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 2.29
• LOG S: -3.65
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5