methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 518036
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nn2c(c1)CNCCC2)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C16H26N6/c1-12-16(13(2)21(4)18-12)11-20(3)10-14-8-15-9-17-6-5-7-22(15)19-14/h8,17H,5-7,9-11H2,1-4H3
• InChIKey: VNWYSNZUAOBPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5438352
• LogD (pH = 7.4): -1.0231076
• Log P: 0.27402395
• 摩尔折射率: 112.261 cm^3
• 极化性: 33.94753 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -1.88
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4