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

• ChemBase编号: 695441
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c12n(nc(c1)CNC(=O)CCc1ccccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCc1ccccc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C23H32N4O/c28-23(13-12-19-8-3-1-4-9-19)24-17-20-16-22-18-26(14-7-15-27(22)25-20)21-10-5-2-6-11-21/h1,3-4,8-9,16,21H,2,5-7,10-15,17-18H2,(H,24,28)
• InChIKey: XVBMEASEMLWBAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-phenylpropanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-phenylpropanamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.553248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6683719
• LogD (pH = 7.4): 2.4416072
• Log P: 3.2552044
• 摩尔折射率: 124.0101 cm^3
• 极化性: 43.70962 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6