N,N-dimethyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidin-3-amine

• ChemBase编号: 536844
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1n2c(cc1CN1CC(CC1)N(C)C)CNCCC2
• Canonical SMILES: CN(C1CCN(C1)Cc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C14H25N5/c1-17(2)13-4-7-18(11-13)10-12-8-14-9-15-5-3-6-19(14)16-12/h8,13,15H,3-7,9-11H2,1-2H3
• InChIKey: ZBKPZGCHKLLZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.5100083
• LogD (pH = 7.4): -3.552838
• Log P: -0.24239433
• 摩尔折射率: 89.5895 cm^3
• 极化性: 30.431332 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.06
• LOG S: 0.58
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3