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

• ChemBase编号: 487797
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: c12n(nc(c1)CNC1CCN(Cc3ncccc3)CC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H34N6/c1-2-10-26-11-5-12-28-22(18-26)15-21(25-28)16-24-19-7-13-27(14-8-19)17-20-6-3-4-9-23-20/h3-4,6,9,15,19,24H,2,5,7-8,10-14,16-18H2,1H3
• InChIKey: QSIMIAQHKGEWIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0657954
• LogD (pH = 7.4): -1.1639105
• Log P: 1.2851683
• 摩尔折射率: 125.661 cm^3
• 极化性: 44.66261 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -0.56
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 7