1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 483112
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H24N6O2/c1-26-17-15(11-14-3-2-4-16(14)21-17)18(25)23-8-5-22(6-9-23)7-10-24-13-19-12-20-24/h11-13H,2-10H2,1H3
• InChIKey: VFUUHKINUGPHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 2-methoxy-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.05384205
• LogD (pH = 7.4): 0.7328012
• Log P: 0.76213443
• 摩尔折射率: 110.2236 cm^3
• 极化性: 36.755688 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 0.49
• LOG S: -2.22
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5