[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl){[5-(3-methylbut-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

• ChemBase编号: 485485
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c12n(nc(c1)CN(Cc1cn(nc1)CC)C)CCCN(C2)CC=C(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1nn2c(c1)CN(CCC2)CC=C(C)C)C
• InChI: InChI=1S/C20H32N6/c1-5-25-14-18(12-21-25)13-23(4)15-19-11-20-16-24(10-7-17(2)3)8-6-9-26(20)22-19/h7,11-12,14H,5-6,8-10,13,15-16H2,1-4H3
• InChIKey: LGCSGDBXLGJNRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1091648
• LogD (pH = 7.4): 1.4003713
• Log P: 2.0441945
• 摩尔折射率: 131.6813 cm^3
• 极化性: 41.240005 Å^3
• 极化表面积: 42.12 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: 0
• Log P: 2.05
• LOG S: -2.54
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 7