N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 541527
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H26N4O2/c1-13-14(2)20-22(15(13)3)12-18(23)19-9-16-6-7-21(10-16)11-17-5-4-8-24-17/h4-5,8,16H,6-7,9-12H2,1-3H3,(H,19,23)
• InChIKey: AEJZBYJFIQUBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.041746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8488679
• LogD (pH = 7.4): -0.09156377
• Log P: 1.0092902
• 摩尔折射率: 105.1201 cm^3
• 极化性: 35.625797 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.85
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6