N-{2-methyl-1-[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}methanesulfonamide

• ChemBase编号: 701821
• 分子式: C25H34N6O2S
• 平均质量: 482.64146
• 单一同位素质量: 482.24639536
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C25H34N6O2S/c1-19(2)24(28-34(4,32)33)25-27-26-23-14-15-30(16-17-31(23)25)18-20-10-12-22(13-11-20)29(3)21-8-6-5-7-9-21/h5-13,19,24,28H,14-18H2,1-4H3
• InChIKey: GIOZVHNLCUMFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}methanesulfonamide
• IUPAC传统名: N-{2-methyl-1-[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}methanesulfonamide
• 别名: N-[2-methyl-1-(7-{4-[methyl(phenyl)amino]benzyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.896784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09032059
• LogD (pH = 7.4): 1.8531224
• Log P: 2.4667335
• 摩尔折射率: 137.056 cm^3
• 极化性: 52.788727 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: 7
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.77
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6