4-{1-methyl-5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 658115
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nc(nn1C)c1ccc(C(=O)N)cc1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: Cn1nc(nc1C(c1cccnc1)N1CCCC1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H22N6O/c1-25-20(17(26-11-2-3-12-26)16-5-4-10-22-13-16)23-19(24-25)15-8-6-14(7-9-15)18(21)27/h4-10,13,17H,2-3,11-12H2,1H3,(H2,21,27)
• InChIKey: KDEIFAZXJRVBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{1-methyl-5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl}benzamide
• 别名: 4-{1-methyl-5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.907482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54382044
• LogD (pH = 7.4): 1.8300891
• Log P: 1.9463941
• 摩尔折射率: 126.2367 cm^3
• 极化性: 39.814564 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.92
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5