N-[1-(4-chlorophenyl)cyclobutyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 575437
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NC1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)NC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C19H24ClN5O/c20-16-6-4-15(5-7-16)19(8-2-9-19)22-18(26)17-13-25(24-23-17)12-14-3-1-10-21-11-14/h4-7,13-14,21H,1-3,8-12H2,(H,22,26)
• InChIKey: RKDMFPCBHTUJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclobutyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclobutyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclobutyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.938214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44228208
• LogD (pH = 7.4): 0.02909907
• Log P: 2.6622417
• 摩尔折射率: 112.9163 cm^3
• 极化性: 38.980778 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.83
• LOG S: -3.49
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5