N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 694370
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(o1)C(N(C)C)CNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H22N4O3/c1-11-5-7-16(24-11)13-9-14(21-20-13)18(23)19-10-15(22(3)4)17-8-6-12(2)25-17/h5-9,15H,10H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: SGBSSOZVHUGTAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7263775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4335042
• LogD (pH = 7.4): 1.210737
• Log P: 1.4118884
• 摩尔折射率: 95.7453 cm^3
• 极化性: 36.685707 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.08
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6