N-({5-[(5-methylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase编号: 371347
• 分子式: C15H22N4O2S2
• 平均质量: 354.49078
• 单一同位素质量: 354.11841796
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C15H22N4O2S2/c1-12-4-5-15(22-12)11-18-6-3-7-19-14(10-18)8-13(17-19)9-16-23(2,20)21/h4-5,8,16H,3,6-7,9-11H2,1-2H3
• InChIKey: BWCIWXRERKUQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-methylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(5-methylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(5-methyl-2-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.195412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3567388
• LogD (pH = 7.4): 0.38125345
• Log P: 0.9552796
• 摩尔折射率: 103.8328 cm^3
• 极化性: 36.10038 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4