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

• ChemBase编号: 529443
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1n2c(cc1CN1CCN(c3c(C(=O)N)cccn3)CC1)CNCCC2
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H25N7O/c19-17(26)16-3-1-5-21-18(16)24-9-7-23(8-10-24)13-14-11-15-12-20-4-2-6-25(15)22-14/h1,3,5,11,20H,2,4,6-10,12-13H2,(H2,19,26)
• InChIKey: KXBMPVYYMQOZFD-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)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-[4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-piperazinyl]nicotinamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.742965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7066607
• LogD (pH = 7.4): -1.5155777
• Log P: -0.24357553
• 摩尔折射率: 112.7874 cm^3
• 极化性: 37.90082 Å^3
• 极化表面积: 92.31 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -2.11
• 极化表面积: 92.31 Å^2