N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 572553
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c([nH]cc2)C)CCC1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O3S/c1-11-14(4-5-16-11)15(21)17-9-12-8-13-10-19(24(2,22)23)6-3-7-20(13)18-12/h4-5,8,16H,3,6-7,9-10H2,1-2H3,(H,17,21)
• InChIKey: QNHDGBPFNREBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-1H-pyrrole-3-carboxamide
• 别名: 2-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0184145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9674497
• LogD (pH = 7.4): -0.96742195
• Log P: -0.9674215
• 摩尔折射率: 102.1242 cm^3
• 极化性: 34.753513 Å^3
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.62
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 3