3-cyclopentyl-N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}propanamide

• ChemBase编号: 680203
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(nnn(c1)CCNC(=O)CCC1CCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nnn(c1)CCNC(=O)CCC1CCCC1
• InChI: InChI=1S/C19H32N6O2/c1-23-10-4-11-24(14-13-23)19(27)17-15-25(22-21-17)12-9-20-18(26)8-7-16-5-2-3-6-16/h15-16H,2-14H2,1H3,(H,20,26)
• InChIKey: GJMPLJGDWHCEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}propanamide
• IUPAC传统名: 3-cyclopentyl-N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}propanamide
• 别名: 3-cyclopentyl-N-(2-{4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 1.6
• LOG S: -2.86
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 115.9046 cm^3
• 极化性: 39.875946 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.391476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1866263
• LogD (pH = 7.4): 0.49988076
• Log P: 0.9351186