N-[(1R,3S)-3-{[3-(dimethylamino)propyl](methyl)carbamoyl}cyclopentyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 817268
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: c1(ncn[nH]1)C(=O)N[C@H]1C[C@@H](C(=O)N(CCCN(C)C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)[C@H]1CC[C@H](C1)NC(=O)c1ncn[nH]1)C)C
• InChI: InChI=1S/C15H26N6O2/c1-20(2)7-4-8-21(3)15(23)11-5-6-12(9-11)18-14(22)13-16-10-17-19-13/h10-12H,4-9H2,1-3H3,(H,18,22)(H,16,17,19)/t11-,12+/m0/s1
• InChIKey: MTIZPBWJLLVULH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-{[3-(dimethylamino)propyl](methyl)carbamoyl}cyclopentyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-{[3-(dimethylamino)propyl](methyl)carbamoyl}cyclopentyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-((1R*,3S*)-3-{[[3-(dimethylamino)propyl](methyl)amino]carbonyl}cyclopentyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.191182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3522127
• LogD (pH = 7.4): -2.6582973
• Log P: -2.6197944
• 摩尔折射率: 89.525 cm^3
• 极化性: 33.257103 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.84
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 7