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

• ChemBase编号: 433637
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H28N6O/c27-20(6-5-17-14-19-15-21-7-3-9-26(19)23-17)25-12-10-24(11-13-25)16-18-4-1-2-8-22-18/h1-2,4,8,14,21H,3,5-7,9-13,15-16H2
• InChIKey: NRVACLUGAAPVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
• 别名: 2-{3-oxo-3-[4-(2-pyridinylmethyl)-1-piperazinyl]propyl}-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): -3.4970357
• LogD (pH = 7.4): -1.4827226
• Log P: -0.20007478
• 摩尔折射率: 116.0673 cm^3
• 极化性: 40.647076 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.36
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5