4-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 709171
• 分子式: C22H25ClN4O
• 平均质量: 396.9131
• 单一同位素质量: 396.17168912
• SMILES: c12c(n[nH]c1CCN(C2)C1CCN(Cc2occc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H25ClN4O/c23-17-5-3-16(4-6-17)22-20-15-27(12-9-21(20)24-25-22)18-7-10-26(11-8-18)14-19-2-1-13-28-19/h1-6,13,18H,7-12,14-15H2,(H,24,25)
• InChIKey: JUPBPZNLYOYTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 4-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(furan-2-ylmethyl)piperidine
• 别名: 3-(4-chlorophenyl)-5-[1-(2-furylmethyl)-4-piperidinyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.390924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6923454
• LogD (pH = 7.4): 2.1039274
• Log P: 3.398661
• 摩尔折射率: 113.6092 cm^3
• 极化性: 44.494335 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.19
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4