N-methyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}naphthalene-2-sulfonamide

• ChemBase编号: 831445
• 分子式: C21H26N6O3S
• 平均质量: 442.53454
• 单一同位素质量: 442.17870972
• SMILES: S(=O)(=O)(c1cc2c(cc1)cccc2)N(CCn1nnc(C(=O)N2CCN(CC2)C)c1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCN(S(=O)(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H26N6O3S/c1-24-9-12-26(13-10-24)21(28)20-16-27(23-22-20)14-11-25(2)31(29,30)19-8-7-17-5-3-4-6-18(17)15-19/h3-8,15-16H,9-14H2,1-2H3
• InChIKey: MJLNOQMGBYQFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}naphthalene-2-sulfonamide
• IUPAC传统名: N-methyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}naphthalene-2-sulfonamide
• 别名: N-methyl-N-(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-2-naphthalenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24552897
• LogD (pH = 7.4): 1.3290678
• Log P: 1.3957729
• 摩尔折射率: 130.3588 cm^3
• 极化性: 47.01085 Å^3
• 极化表面积: 91.64 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: 8
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.0
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 5