(1S,3R)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanamido]-N-(3,5-dimethylphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 487988
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: n1n(cc(c1)Cl)CCC(=O)N[C@H]1C[C@@H](C(=O)Nc2cc(cc(c2)C)C)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)Nc1cc(C)cc(c1)C)CCn1ncc(c1)Cl
• InChI: InChI=1S/C20H25ClN4O2/c1-13-7-14(2)9-18(8-13)24-20(27)15-3-4-17(10-15)23-19(26)5-6-25-12-16(21)11-22-25/h7-9,11-12,15,17H,3-6,10H2,1-2H3,(H,23,26)(H,24,27)/t15-,17+/m0/s1
• InChIKey: QAGZSMIZDTXQAO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanamido]-N-(3,5-dimethylphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-[3-(4-chloropyrazol-1-yl)propanamido]-N-(3,5-dimethylphenyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-{[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]amino}-N-(3,5-dimethylphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.997119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1754563
• LogD (pH = 7.4): 3.1754708
• Log P: 3.175471
• 摩尔折射率: 118.2819 cm^3
• 极化性: 40.431374 Å^3
• 极化表面积: 76.02 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: 2.62
• LOG S: -4.27
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6