N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 623174
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-25-12-6-10-19(25)17-13-18(24-23-17)21(26)22-16-9-5-11-20(16)27-14-15-7-3-2-4-8-15/h2-4,6-8,10,12-13,16,20H,5,9,11,14H2,1H3,(H,22,26)(H,23,24)/t16-,20-/m1/s1
• InChIKey: AXEZMLPTJCUOTP-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.371434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1757143
• LogD (pH = 7.4): 3.1712818
• Log P: 3.1757822
• 摩尔折射率: 105.0337 cm^3
• 极化性: 40.994335 Å^3
• 极化表面积: 71.94 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6