5-(methoxymethyl)-N-[(1R,3S)-3-{[2-(1H-pyrazol-1-yl)ethyl]carbamoyl}cyclopentyl]furan-2-carboxamide

• ChemBase编号: 350808
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)NCCn3nccc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C18H24N4O4/c1-25-12-15-5-6-16(26-15)18(24)21-14-4-3-13(11-14)17(23)19-8-10-22-9-2-7-20-22/h2,5-7,9,13-14H,3-4,8,10-12H2,1H3,(H,19,23)(H,21,24)/t13-,14+/m0/s1
• InChIKey: FIMRXWFBEBGWFY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(1R,3S)-3-{[2-(1H-pyrazol-1-yl)ethyl]carbamoyl}cyclopentyl]furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(1R,3S)-3-{[2-(pyrazol-1-yl)ethyl]carbamoyl}cyclopentyl]furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[(1R*,3S*)-3-({[2-(1H-pyrazol-1-yl)ethyl]amino}carbonyl)cyclopentyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.92385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12721466
• LogD (pH = 7.4): 0.12734565
• Log P: 0.12734744
• 摩尔折射率: 106.233 cm^3
• 极化性: 36.100346 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.74
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8