3-(propan-2-yl)-1-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]urea

• ChemBase编号: 584905
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(CNC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)20-17(23)18-9-13-6-8-22(10-13)11-14-3-4-16(24-14)15-5-7-19-21-15/h3-5,7,12-13H,6,8-11H2,1-2H3,(H,19,21)(H2,18,20,23)
• InChIKey: IQYRIDLJSFPOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-1-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 3-isopropyl-1-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]urea
• 别名: N-isopropyl-N'-[(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.197289
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.9960003
• LogD (pH = 7.4): -0.27304816
• Log P: 0.9832767
• 摩尔折射率: 93.0053 cm^3
• 极化性: 36.517426 Å^3
• 极化表面积: 86.19 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: 3
• Log P: 1.04
• LOG S: -2.5
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 6