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

• ChemBase编号: 750165
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)CCCC(=O)N)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CCCC(=O)N
• InChI: InChI=1S/C19H31N5O2/c20-18(25)8-4-9-19(26)21-13-15-12-17-14-23(10-5-11-24(17)22-15)16-6-2-1-3-7-16/h12,16H,1-11,13-14H2,(H2,20,25)(H,21,26)
• InChIKey: BWTAYQOJGMXUOC-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)pentanediamide
• IUPAC传统名: N'-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pentanediamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pentanediamide

理论计算性质

JChem

• Acid pKa: 15.250903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.148048
• LogD (pH = 7.4): -0.37481245
• Log P: 0.4387848
• 摩尔折射率: 112.0037 cm^3
• 极化性: 39.01383 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.97
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7