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

• ChemBase编号: 737711
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N[C@H]1C[C@@H](C(=O)NC2CCC2)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1ccccc1c1n[nH]cn1)NC1CCC1
• InChI: InChI=1S/C19H23N5O2/c25-18(22-13-4-3-5-13)12-8-9-14(10-12)23-19(26)16-7-2-1-6-15(16)17-20-11-21-24-17/h1-2,6-7,11-14H,3-5,8-10H2,(H,22,25)(H,23,26)(H,20,21,24)/t12-,14+/m0/s1
• InChIKey: FYFQXBPZUGEYNT-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829262
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8147144
• LogD (pH = 7.4): 1.7993824
• Log P: 1.8149533
• 摩尔折射率: 109.4899 cm^3
• 极化性: 37.54204 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.21
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5