1-[(1S)-1-phenylpropyl]-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea

• ChemBase编号: 555469
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12n(nc(c1)CNC(=O)N[C@H](c1ccccc1)CC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)N[C@H](c1ccccc1)CC
• InChI: InChI=1S/C21H31N5O/c1-3-11-25-12-8-13-26-19(16-25)14-18(24-26)15-22-21(27)23-20(4-2)17-9-6-5-7-10-17/h5-7,9-10,14,20H,3-4,8,11-13,15-16H2,1-2H3,(H2,22,23,27)/t20-/m0/s1
• InChIKey: AGWZPFJWIFYFEV-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.795313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3220479
• LogD (pH = 7.4): 1.4155213
• Log P: 2.6100569
• 摩尔折射率: 120.0744 cm^3
• 极化性: 41.882736 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7