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

• ChemBase编号: 767361
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C1(CC1)(C(=O)NCc1nn2c(c1)CN(CCC2)CCC)c1ccc(cc1)C
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H30N4O/c1-3-11-25-12-4-13-26-20(16-25)14-19(24-26)15-23-21(27)22(9-10-22)18-7-5-17(2)6-8-18/h5-8,14H,3-4,9-13,15-16H2,1-2H3,(H,23,27)
• InChIKey: JKNZLXZAOMWRMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.107276335
• LogD (pH = 7.4): 1.8448424
• Log P: 3.0393918
• 摩尔折射率: 119.982 cm^3
• 极化性: 41.785397 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.076193

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6