1-(2-{4-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 482910
• 分子式: C22H29ClN6O2
• 平均质量: 444.95766
• 单一同位素质量: 444.20405188
• SMILES: C1(C(=O)N2CCN(CCn3nnc(c3)C(=O)NC(C)C)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H29ClN6O2/c1-16(2)24-20(30)19-15-29(26-25-19)14-11-27-9-12-28(13-10-27)21(31)22(7-8-22)17-3-5-18(23)6-4-17/h3-6,15-16H,7-14H2,1-2H3,(H,24,30)
• InChIKey: DMWWBXKGLQQNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{4-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl}ethyl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(4-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-1-piperazinyl)ethyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8480215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5137461
• LogD (pH = 7.4): 2.383024
• Log P: 2.4200974
• 摩尔折射率: 131.2293 cm^3
• 极化性: 45.740883 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.16
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6