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

• ChemBase编号: 697526
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1n2c(cc1CN1CCN(Cc3cnccc3)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H26N6/c1-3-16(12-19-4-1)14-22-7-9-23(10-8-22)15-17-11-18-13-20-5-2-6-24(18)21-17/h1,3-4,11-12,20H,2,5-10,13-15H2
• InChIKey: ANDKNENADYPEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 2-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5062823
• LogD (pH = 7.4): -1.3515478
• Log P: 0.14467955
• 摩尔折射率: 107.5096 cm^3
• 极化性: 37.28467 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.56
• LOG S: 0.49
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4