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

• ChemBase编号: 505452
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1n2c(cc1CN1CCN(CC(=O)Nc3cnccc3)CC1)CNCCC2
• Canonical SMILES: O=C(Nc1cccnc1)CN1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H27N7O/c27-19(22-16-3-1-4-20-12-16)15-25-9-7-24(8-10-25)14-17-11-18-13-21-5-2-6-26(18)23-17/h1,3-4,11-12,21H,2,5-10,13-15H2,(H,22,27)
• InChIKey: VKDVSHYHOYXOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)-N-(pyridin-3-yl)acetamide
• 别名: N-3-pyridinyl-2-[4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.199315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2840686
• LogD (pH = 7.4): -1.9472202
• Log P: -0.66750836
• 摩尔折射率: 117.2589 cm^3
• 极化性: 40.324463 Å^3
• 极化表面积: 78.32 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: 6
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.48
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 5