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

• ChemBase编号: 698813
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(nccc2)OC)CCC1)C
• Canonical SMILES: COc1ncccc1C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O4S/c1-25-16-14(5-3-6-17-16)15(22)18-10-12-9-13-11-20(26(2,23)24)7-4-8-21(13)19-12/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,18,22)
• InChIKey: LMHABOKFWBLSTE-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-methoxypyridine-3-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-3-carboxamide
• 别名: 2-methoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 12.914134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0278467
• LogD (pH = 7.4): -1.0277555
• Log P: -1.0277531
• 摩尔折射率: 106.8355 cm^3
• 极化性: 36.93502 Å^3
• 极化表面积: 106.42 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: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.38
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 4