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

• ChemBase编号: 699045
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)[C@H]2[C@@H](C2)c2ccccc2)CCC1)C
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C19H24N4O3S/c1-27(25,26)22-8-5-9-23-16(13-22)10-15(21-23)12-20-19(24)18-11-17(18)14-6-3-2-4-7-14/h2-4,6-7,10,17-18H,5,8-9,11-13H2,1H3,(H,20,24)/t17-,18+/m0/s1
• InChIKey: WTLOBNRRSGJFPY-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.838192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09954975
• LogD (pH = 7.4): 0.099577434
• Log P: 0.09957793
• 摩尔折射率: 113.588 cm^3
• 极化性: 40.23052 Å^3
• 极化表面积: 84.3 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: 0.15
• LOG S: -3.47
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4