N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 612010
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H24N4O2/c1-12(2)15-8-16(20-19-15)17(22)18-9-13-5-6-21(10-13)11-14-4-3-7-23-14/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: MOULQOYSFRWCJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.773642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3351922
• LogD (pH = 7.4): 0.41908196
• Log P: 1.336975
• 摩尔折射率: 89.9637 cm^3
• 极化性: 33.736076 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.18
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6