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

• ChemBase编号: 387275
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(c2cc(NC(=O)[C@@H]3C[C@H](N)CC3)c(cc2)CC)cnnc1
• Canonical SMILES: CCc1ccc(cc1NC(=O)[C@H]1CC[C@H](C1)N)n1cnnc1
• InChI: InChI=1S/C16H21N5O/c1-2-11-4-6-14(21-9-18-19-10-21)8-15(11)20-16(22)12-3-5-13(17)7-12/h4,6,8-10,12-13H,2-3,5,7,17H2,1H3,(H,20,22)/t12-,13+/m0/s1
• InChIKey: KNOAQVCIJKKLJC-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.896272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.877654
• LogD (pH = 7.4): -1.4732385
• Log P: 1.1469923
• 摩尔折射率: 98.656 cm^3
• 极化性: 33.17917 Å^3
• 极化表面积: 85.83 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: 2
• Log P: 0.98
• LOG S: -2.22
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4