N-(1-{7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

• ChemBase编号: 489698
• 分子式: C21H31N5O3S
• 平均质量: 433.56754
• 单一同位素质量: 433.21476088
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1c(OC)cccc1)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C21H31N5O3S/c1-16(2)20(24-30(4,27)28)21-23-22-19-11-13-25(14-15-26(19)21)12-7-9-17-8-5-6-10-18(17)29-3/h5-10,16,20,24H,11-15H2,1-4H3/b9-7+
• InChIKey: KQHNTQRWJXMLFM-VQHVLOKHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.891315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3297975
• LogD (pH = 7.4): 1.1412836
• Log P: 1.3438485
• 摩尔折射率: 120.4549 cm^3
• 极化性: 46.26679 Å^3
• 极化表面积: 89.35 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: 8
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.29
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5