2-methoxy-N-({5-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 624391
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C22H36N4O2/c1-17-7-5-9-22(2,3)20(17)8-12-25-10-6-11-26-19(15-25)13-18(24-26)14-23-21(27)16-28-4/h13H,5-12,14-16H2,1-4H3,(H,23,27)
• InChIKey: YQDQSZHJHHZKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-({5-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-({5-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.187641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5785551
• LogD (pH = 7.4): 1.1877885
• Log P: 1.9086502
• 摩尔折射率: 124.7051 cm^3
• 极化性: 43.766964 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.65
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7