4-methyl-N-[(1R,3S)-3-{[3-(4-methyl-1H-pyrazol-1-yl)propyl]carbamoyl}cyclopentyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 406936
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)NCCCn3ncc(c3)C)CC2)c(nco1)C
• Canonical SMILES: Cc1cnn(c1)CCCNC(=O)[C@H]1CC[C@H](C1)NC(=O)c1ocnc1C
• InChI: InChI=1S/C18H25N5O3/c1-12-9-21-23(10-12)7-3-6-19-17(24)14-4-5-15(8-14)22-18(25)16-13(2)20-11-26-16/h9-11,14-15H,3-8H2,1-2H3,(H,19,24)(H,22,25)/t14-,15+/m0/s1
• InChIKey: SZMHKSRFVWTCKV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1R,3S)-3-{[3-(4-methyl-1H-pyrazol-1-yl)propyl]carbamoyl}cyclopentyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[(1R,3S)-3-{[3-(4-methylpyrazol-1-yl)propyl]carbamoyl}cyclopentyl]-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-[(1R*,3S*)-3-({[3-(4-methyl-1H-pyrazol-1-yl)propyl]amino}carbonyl)cyclopentyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16215773
• LogD (pH = 7.4): -0.16204076
• Log P: -0.16203326
• 摩尔折射率: 107.4825 cm^3
• 极化性: 36.21167 Å^3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.76
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7