(1S,3R)-N-[3-(methylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-1-yl)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 424547
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1cnn(CC(=O)N[C@H]2C[C@@H](C(=O)Nc3cc(SC)ccc3)CC2)c1
• Canonical SMILES: CSc1cccc(c1)NC(=O)[C@H]1CC[C@H](C1)NC(=O)Cn1cncn1
• InChI: InChI=1S/C17H21N5O2S/c1-25-15-4-2-3-13(8-15)21-17(24)12-5-6-14(7-12)20-16(23)9-22-11-18-10-19-22/h2-4,8,10-12,14H,5-7,9H2,1H3,(H,20,23)(H,21,24)/t12-,14+/m0/s1
• InChIKey: YCMNDPCFEKQYLW-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.746706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2490637
• LogD (pH = 7.4): 1.2492657
• Log P: 1.2492684
• 摩尔折射率: 110.6283 cm^3
• 极化性: 37.1689 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.35
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6