(1S,3R)-3-amino-N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}cyclopentane-1-carboxamide

• ChemBase编号: 679930
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)[C@@H]2C[C@H](N)CC2)cc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C16H21N5O/c1-10-18-15(21-20-10)8-11-2-6-14(7-3-11)19-16(22)12-4-5-13(17)9-12/h2-3,6-7,12-13H,4-5,8-9,17H2,1H3,(H,19,22)(H,18,20,21)/t12-,13+/m0/s1
• InChIKey: MITYNXWVQMVLOC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.283589
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.639565
• LogD (pH = 7.4): -2.2324846
• Log P: 0.15262914
• 摩尔折射率: 87.6235 cm^3
• 极化性: 32.42615 Å^3
• 极化表面积: 96.69 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: 4
• 质子供体: 3
• Log P: -0.03
• LOG S: -2.67
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4