1-(2-methylphenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepane

• ChemBase编号: 674817
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1n2c(cc1CN1CCN(c3c(C)cccc3)CCC1)CNCC2
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C19H27N5/c1-16-5-2-3-6-19(16)23-9-4-8-22(11-12-23)15-17-13-18-14-20-7-10-24(18)21-17/h2-3,5-6,13,20H,4,7-12,14-15H2,1H3
• InChIKey: KFBWDMCYCUBKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylphenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepane
• 别名: 2-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9411368
• LogD (pH = 7.4): 1.3062838
• Log P: 2.0424204
• 摩尔折射率: 110.5936 cm^3
• 极化性: 37.730114 Å^3
• 极化表面积: 36.33 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: 1
• Log P: 1.13
• LOG S: -1.53
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3