N-({7-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)propane-2-sulfonamide

• ChemBase编号: 791711
• 分子式: C21H32N6O2S
• 平均质量: 432.58278
• 单一同位素质量: 432.23074529
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)C(C)C
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCn2c(CC1)nnc2CNS(=O)(=O)C(C)C)C
• InChI: InChI=1S/C21H32N6O2S/c1-17(2)30(28,29)22-16-21-24-23-20-11-13-26(14-15-27(20)21)12-5-6-18-7-9-19(10-8-18)25(3)4/h5-10,17,22H,11-16H2,1-4H3/b6-5+
• InChIKey: HYYUOYXEROEETL-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)propane-2-sulfonamide
• IUPAC传统名: N-({7-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)propane-2-sulfonamide
• 别名: N-[(7-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-2-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.438399
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8902243
• LogD (pH = 7.4): 0.8281794
• Log P: 1.2310656
• 摩尔折射率: 124.3458 cm^3
• 极化性: 46.720898 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: 0.74
• LOG S: -4.09
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5