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

• ChemBase编号: 728281
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H21N3O3S/c1-12-4-7-17(24-12)15-10-16(20-19-15)18(22)21(8-9-23-3)11-14-6-5-13(2)25-14/h4-7,10H,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: VXPNDGCUFGNYMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.658924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0242517
• LogD (pH = 7.4): 3.0018415
• Log P: 3.0245469
• 摩尔折射率: 98.4018 cm^3
• 极化性: 37.645874 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 7