N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzenesulfonamide

• ChemBase编号: 405735
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)c1ccccc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H31N5O2S/c1-18(2)20-10-8-19(9-11-20)17-27-13-12-22-25-26-23(28(22)15-14-27)16-24-31(29,30)21-6-4-3-5-7-21/h3-8,20,24H,1,9-17H2,2H3/t20-/m1/s1
• InChIKey: XCKGJIURPBQWCV-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzenesulfonamide
• IUPAC传统名: N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzenesulfonamide
• 别名: N-[(7-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.164101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15161131
• LogD (pH = 7.4): 1.6079036
• Log P: 2.2830162
• 摩尔折射率: 125.7137 cm^3
• 极化性: 48.178486 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.4
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6