1-{2-[methyl(3-phenylbutyl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 630099
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nnn(c1)CCN(CCC(c1ccccc1)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(CCC(c1ccccc1)C)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H28N6O/c1-18(20-6-4-3-5-7-20)10-13-27(2)14-15-28-17-21(25-26-28)22(29)24-16-19-8-11-23-12-9-19/h3-9,11-12,17-18H,10,13-16H2,1-2H3,(H,24,29)
• InChIKey: CDWQIQYFOXNJDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl(3-phenylbutyl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[methyl(3-phenylbutyl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[methyl(3-phenylbutyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.668411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6302244
• LogD (pH = 7.4): 0.99267244
• Log P: 2.750564
• 摩尔折射率: 125.9135 cm^3
• 极化性: 43.490112 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 10