1-cyclopentyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}urea

• ChemBase编号: 734942
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: n12nc(cc1CNCCC2)CNC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H23N5O/c20-14(17-11-4-1-2-5-11)16-9-12-8-13-10-15-6-3-7-19(13)18-12/h8,11,15H,1-7,9-10H2,(H2,16,17,20)
• InChIKey: DYHIPJBEHBMURG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.803423
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.8467262
• LogD (pH = 7.4): -1.2182101
• Log P: 0.03880995
• 摩尔折射率: 88.3649 cm^3
• 极化性: 29.731785 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.26
• LOG S: -2.31
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 3