dimethyl({5-[1-(4-methylphenyl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine

• ChemBase编号: 544645
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C1CCN(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H33N5/c1-18-5-7-20(8-6-18)25-13-9-21(10-14-25)26-11-4-12-27-22(17-26)15-19(23-27)16-24(2)3/h5-8,15,21H,4,9-14,16-17H2,1-3H3
• InChIKey: UXBQTBRQQNZBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[1-(4-methylphenyl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[1-(4-methylphenyl)piperidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• 别名: N,N-dimethyl-1-{5-[1-(4-methylphenyl)-4-piperidinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5245477
• LogD (pH = 7.4): 1.4859493
• Log P: 2.605155
• 摩尔折射率: 125.2893 cm^3
• 极化性: 43.263927 Å^3
• 极化表面积: 27.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.9
• 极化表面积: 27.54 Å^2