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

• ChemBase编号: 506069
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12n(nc(c1)CNC(=O)NCCc1ccccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-2-11-24-12-6-13-25-19(16-24)14-18(23-25)15-22-20(26)21-10-9-17-7-4-3-5-8-17/h3-5,7-8,14H,2,6,9-13,15-16H2,1H3,(H2,21,22,26)
• InChIKey: IOGUUDKABBHICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 1-(2-phenylethyl)-3-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N-(2-phenylethyl)-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: 14.927664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9724841
• LogD (pH = 7.4): 0.76508504
• Log P: 1.9596207
• 摩尔折射率: 115.8866 cm^3
• 极化性: 40.042583 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: 1.93
• LOG S: -3.44
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7