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

• ChemBase编号: 540141
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1n2c(cc1CN(CC1OCCOC1)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)CC1COCCO1
• InChI: InChI=1S/C14H24N4O2/c1-17(10-14-11-19-5-6-20-14)9-12-7-13-8-15-3-2-4-18(13)16-12/h7,14-15H,2-6,8-11H2,1H3
• InChIKey: BFPHGCUFXHXYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)amine

理论计算性质

Provided by Chembridge

• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: 0.43

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.494933
• LogD (pH = 7.4): -1.7466028
• Log P: -0.4149496
• 摩尔折射率: 88.792 cm^3
• 极化性: 30.295492 Å^3
• 极化表面积: 51.55 Å^2