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

• ChemBase编号: 721563
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1n2c(cc1CN(Cc1cc(no1)c1ccncc1)C)CNCCC2
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N6O/c1-23(12-15-9-16-11-20-5-2-8-24(16)21-15)13-17-10-18(22-25-17)14-3-6-19-7-4-14/h3-4,6-7,9-10,20H,2,5,8,11-13H2,1H3
• InChIKey: DFQJJAZYGJJLET-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}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(4-pyridinyl)-5-isoxazolyl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0837293
• LogD (pH = 7.4): -0.67119676
• Log P: 0.61518216
• 摩尔折射率: 107.5432 cm^3
• 极化性: 37.896824 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -1.47
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5