2-(2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)acetic acid

• ChemBase编号: 739225
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12n(nc(c1)CN1CCC(Oc3cnccc3)CC1)CCCN(C2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCCn2c(C1)cc(n2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H27N5O3/c26-20(27)15-24-7-2-8-25-17(14-24)11-16(22-25)13-23-9-4-18(5-10-23)28-19-3-1-6-21-12-19/h1,3,6,11-12,18H,2,4-5,7-10,13-15H2,(H,26,27)
• InChIKey: WSLWRQMNPMGQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)acetic acid
• IUPAC传统名: (2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)acetic acid
• 别名: [2-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.115493
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6818159
• LogD (pH = 7.4): -2.7211297
• Log P: -2.7590926
• 摩尔折射率: 116.2104 cm^3
• 极化性: 40.64986 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.53
• LOG S: -4.53
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6