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

• ChemBase编号: 615392
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)OCCC)CCC1)C
• Canonical SMILES: CCCOC(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C13H22N4O4S/c1-3-7-21-13(18)14-9-11-8-12-10-16(22(2,19)20)5-4-6-17(12)15-11/h8H,3-7,9-10H2,1-2H3,(H,14,18)
• InChIKey: LTHGPYPLVNXGDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.554087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6024479
• LogD (pH = 7.4): -0.6024205
• Log P: -0.60241985
• 摩尔折射率: 92.4414 cm^3
• 极化性: 32.154243 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 0.26
• LOG S: -3.14
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5