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

• ChemBase编号: 661051
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12n(nc(c1)CN(Cc1nc(on1)C)C)CCCN(C2)CC1CC=CCC1
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1nn2c(c1)CN(CCC2)CC1CCC=CC1
• InChI: InChI=1S/C20H30N6O/c1-16-21-20(23-27-16)15-24(2)13-18-11-19-14-25(9-6-10-26(19)22-18)12-17-7-4-3-5-8-17/h3-4,11,17H,5-10,12-15H2,1-2H3
• InChIKey: UDUDYDYREJDJER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69847596
• LogD (pH = 7.4): 1.1123626
• Log P: 2.054558
• 摩尔折射率: 120.3402 cm^3
• 极化性: 40.651176 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.57
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6