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

• ChemBase编号: 816519
• 分子式: C11H17ClN4O
• 平均质量: 256.73188
• 单一同位素质量: 256.10908886
• SMILES: n1n(cc(c1)Cl)CCNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C11H17ClN4O/c12-9-6-15-16(7-9)4-3-14-11(17)8-1-2-10(13)5-8/h6-8,10H,1-5,13H2,(H,14,17)/t8-,10+/m0/s1
• InChIKey: RQURPRCDKJSYIF-WCBMZHEXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8221788
• LogD (pH = 7.4): -2.417887
• Log P: 0.20234658
• 摩尔折射率: 77.088 cm^3
• 极化性: 25.816177 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: -0.04
• LOG S: -2.35
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4