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

• ChemBase编号: 783586
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: n1c(n(nc1C)CCNC(=O)[C@@H]1C[C@H](N)CC1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C12H21N5O/c1-8-15-9(2)17(16-8)6-5-14-12(18)10-3-4-11(13)7-10/h10-11H,3-7,13H2,1-2H3,(H,14,18)/t10-,11+/m0/s1
• InChIKey: RCHOKZKZQGNITK-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6239607
• LogD (pH = 7.4): -3.1043053
• Log P: -0.42320484
• 摩尔折射率: 80.5224 cm^3
• 极化性: 26.537483 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: -1.51
• LOG S: -1.05
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4