4-chloro-N,2,5-trimethyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 486324
• 分子式: C19H27ClN6O3S
• 平均质量: 454.97408
• 单一同位素质量: 454.15538743
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)C)N(CCn1nnc(C(=O)N2CCN(CC2)C)c1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCN(S(=O)(=O)c1cc(C)c(cc1C)Cl)C
• InChI: InChI=1S/C19H27ClN6O3S/c1-14-12-18(15(2)11-16(14)20)30(28,29)24(4)7-10-26-13-17(21-22-26)19(27)25-8-5-23(3)6-9-25/h11-13H,5-10H2,1-4H3
• InChIKey: JRJWAMNDEMIXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,2,5-trimethyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N,2,5-trimethyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}benzenesulfonamide
• 别名: 4-chloro-N,2,5-trimethyl-N-(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.88693964
• LogD (pH = 7.4): 1.9704785
• Log P: 2.0371835
• 摩尔折射率: 128.7958 cm^3
• 极化性: 45.008392 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: 3.29
• LOG S: -2.53
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 5