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

• ChemBase编号: 656038
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: c1(n(cnn1)CCC)CNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: CCCn1cnnc1CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C12H21N5O/c1-2-5-17-8-15-16-11(17)7-14-12(18)9-3-4-10(13)6-9/h8-10H,2-7,13H2,1H3,(H,14,18)/t9-,10+/m0/s1
• InChIKey: ISDHZOKBBPGIAK-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.468647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8341827
• LogD (pH = 7.4): -3.4297497
• Log P: -0.80955476
• 摩尔折射率: 70.5707 cm^3
• 极化性: 26.620737 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -1.6
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5