(1S,3R)-3-[3-(5-methyl-1H-pyrazol-1-yl)propanamido]-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 425688
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(nccc1C)CCC(=O)N[C@H]1C[C@@H](C(=O)NCc2sccc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)NCc1cccs1)CCn1nccc1C
• InChI: InChI=1S/C18H24N4O2S/c1-13-6-8-20-22(13)9-7-17(23)21-15-5-4-14(11-15)18(24)19-12-16-3-2-10-25-16/h2-3,6,8,10,14-15H,4-5,7,9,11-12H2,1H3,(H,19,24)(H,21,23)/t14-,15+/m0/s1
• InChIKey: HXVBXBMEZZHMHJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[3-(5-methyl-1H-pyrazol-1-yl)propanamido]-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-[3-(5-methylpyrazol-1-yl)propanamido]-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-{[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]amino}-N-(2-thienylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.977125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3635464
• LogD (pH = 7.4): 1.3639262
• Log P: 1.3639311
• 摩尔折射率: 108.4885 cm^3
• 极化性: 37.281803 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.31
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7