(1S,3R)-3-amino-N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}cyclopentane-1-carboxamide

• ChemBase编号: 500199
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)[C@@H]2C[C@H](N)CC2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O/c1-12-9-13(2)22(21-12)11-14-3-7-17(8-4-14)20-18(23)15-5-6-16(19)10-15/h3-4,7-9,15-16H,5-6,10-11,19H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: GNNJMABKMUGDIH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.119277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1577246
• LogD (pH = 7.4): -0.7507112
• Log P: 1.869554
• 摩尔折射率: 104.1064 cm^3
• 极化性: 35.05578 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.65
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4