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

• ChemBase编号: 608607
• 分子式: C21H31N5O3S
• 平均质量: 433.56754
• 单一同位素质量: 433.21476088
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC=C)cccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C21H31N5O3S/c1-5-14-29-18-9-7-6-8-17(18)15-25-11-10-19-22-23-21(26(19)13-12-25)20(16(2)3)24-30(4,27)28/h5-9,16,20,24H,1,10-15H2,2-4H3
• InChIKey: DPIDPORRTABEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[2-(prop-2-en-1-yloxy)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-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide
• 别名: N-(1-{7-[2-(allyloxy)benzyl]-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: 9.893501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7090146
• LogD (pH = 7.4): 0.9929252
• Log P: 1.4651827
• 摩尔折射率: 119.299 cm^3
• 极化性: 46.190273 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.29
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7