N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 444502
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H31N7O/c1-14-17(15(2)22-21-14)8-6-11-25(3)19(27)18-13-26(24-23-18)12-9-16-7-4-5-10-20-16/h13,16,20H,4-12H2,1-3H3,(H,21,22)
• InChIKey: TXZVOASUEBNJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.198537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8339036
• LogD (pH = 7.4): -1.4148638
• Log P: 1.4025807
• 摩尔折射率: 118.6174 cm^3
• 极化性: 40.019688 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 8