1-(2-methylphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-diazepane

• ChemBase编号: 793152
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1n2c(cc1CN1CCN(c3c(C)cccc3)CCC1)CNCCC2
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C20H29N5/c1-17-6-2-3-7-20(17)24-10-5-9-23(12-13-24)16-18-14-19-15-21-8-4-11-25(19)22-18/h2-3,6-7,14,21H,4-5,8-13,15-16H2,1H3
• InChIKey: ULHSWMMTWQIKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-diazepane
• 别名: 2-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.673729
• LogD (pH = 7.4): 0.5444663
• Log P: 2.1023803
• 摩尔折射率: 115.459 cm^3
• 极化性: 39.57487 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: 1.52
• LOG S: -1.97
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3