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

• ChemBase编号: 713964
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12n(nc(c1)CNC(=O)NC1CCCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(NC1CCCC1)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H29N5O2/c25-18(14-5-3-6-14)23-9-4-10-24-17(13-23)11-16(22-24)12-20-19(26)21-15-7-1-2-8-15/h11,14-15H,1-10,12-13H2,(H2,20,21,26)
• InChIKey: CKTCSPZTPMPZKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.621434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8730884
• LogD (pH = 7.4): 0.87311673
• Log P: 0.8731171
• 摩尔折射率: 109.931 cm^3
• 极化性: 37.988544 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.35
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4