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

• ChemBase编号: 361145
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(CNC(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCC1)NCC1CCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H24N4O2/c23-18(14-2-1-3-14)19-10-13-7-9-22(11-13)12-15-4-5-17(24-15)16-6-8-20-21-16/h4-6,8,13-14H,1-3,7,9-12H2,(H,19,23)(H,20,21)
• InChIKey: OGDSZXFJGAAPPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.5
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.06

JChem

• 摩尔折射率: 92.2647 cm^3
• 极化性: 36.493942 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
• Acid pKa: 13.204818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4507853
• LogD (pH = 7.4): 0.2665932
• Log P: 1.5441282