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

• ChemBase编号: 672593
• 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)c2n(ccc2)C)CCC1)C
• Canonical SMILES: O=C(c1cccn1C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O3S/c1-18-6-3-5-14(18)15(21)16-10-12-9-13-11-19(24(2,22)23)7-4-8-20(13)17-12/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,16,21)
• InChIKey: VXTVXQZWKFPVQS-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)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpyrrole-2-carboxamide
• 别名: 1-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.556701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0233338
• LogD (pH = 7.4): -1.023306
• Log P: -1.0233057
• 摩尔折射率: 101.7487 cm^3
• 极化性: 34.750385 Å^3
• 极化表面积: 89.23 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: 1
• Log P: 0.24
• LOG S: -3.28
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 3