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

• ChemBase编号: 742837
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1n2c(cc1CN(CC1CN(Cc3ccccc3)CC1)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H31N5/c1-24(17-20-12-21-13-22-9-5-10-26(21)23-20)14-19-8-11-25(16-19)15-18-6-3-2-4-7-18/h2-4,6-7,12,19,22H,5,8-11,13-17H2,1H3
• InChIKey: KYTMRMXKWBUWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpyrrolidin-3-yl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: [(1-benzylpyrrolidin-3-yl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: 1-(1-benzyl-3-pyrrolidinyl)-N-methyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.532123
• LogD (pH = 7.4): -1.942561
• Log P: 1.5996274
• 摩尔折射率: 119.1857 cm^3
• 极化性: 41.891865 Å^3
• 极化表面积: 36.33 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.9
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6