{[5-(ethanesulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 828778
• 分子式: C15H23N5O2S2
• 平均质量: 369.50542
• 单一同位素质量: 369.129317
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN(Cc2nccs2)C)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCn2c(C1)cc(n2)CN(Cc1nccs1)C
• InChI: InChI=1S/C15H23N5O2S2/c1-3-24(21,22)19-6-4-7-20-14(11-19)9-13(17-20)10-18(2)12-15-16-5-8-23-15/h5,8-9H,3-4,6-7,10-12H2,1-2H3
• InChIKey: WGDZPNWVSDSZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(ethanesulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[5-(ethanesulfonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[5-(ethylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33311534
• LogD (pH = 7.4): -0.14190446
• Log P: -0.13883011
• 摩尔折射率: 106.1911 cm^3
• 极化性: 37.24518 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.95
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5