N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase编号: 486202
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)N3CCCC3)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: O=C(N1CCCC1)[C@H]1CC[C@H](C1)NC(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C19H23N5O2/c25-18(16-5-1-2-6-17(16)24-13-20-12-21-24)22-15-8-7-14(11-15)19(26)23-9-3-4-10-23/h1-2,5-6,12-15H,3-4,7-11H2,(H,22,25)/t14-,15+/m0/s1
• InChIKey: ORSCDXWBMDKCPK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC传统名: N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-[(1R*,3S*)-3-(1-pyrrolidinylcarbonyl)cyclopentyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.129547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0704174
• LogD (pH = 7.4): 1.0705131
• Log P: 1.0705144
• 摩尔折射率: 99.3786 cm^3
• 极化性: 37.53576 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.6
• LOG S: -2.29
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4