N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 865535
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H18N6O2/c1-12-7-8-17(26-12)14-11-15(21-20-14)18(25)19-9-4-10-24-16-6-3-2-5-13(16)22-23-24/h2-3,5-8,11H,4,9-10H2,1H3,(H,19,25)(H,20,21)
• InChIKey: KKEWOAQVVHYQGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.6964855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.877749
• LogD (pH = 7.4): 1.8571533
• Log P: 1.878024
• 摩尔折射率: 108.0733 cm^3
• 极化性: 38.125916 Å^3
• 极化表面积: 101.63 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: 1.59
• LOG S: -3.11
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 6