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

• ChemBase编号: 750538
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(noc1CN(Cc1nn2c(c1)CNCCC2)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H21N7O/c1-23(11-13-9-14-10-18-6-4-8-24(14)21-13)12-16-20-17(22-25-16)15-5-2-3-7-19-15/h2-3,5,7,9,18H,4,6,8,10-12H2,1H3
• InChIKey: HGDZDHSIPOOZFC-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-2-yl)-1,2,4-oxadiazol-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-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2335126
• LogD (pH = 7.4): -0.33455426
• Log P: 0.9275494
• 摩尔折射率: 116.4417 cm^3
• 极化性: 36.36367 Å^3
• 极化表面积: 84.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.27
• 极化表面积: 84.9 Å^2