1-{1-ethyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine

• ChemBase编号: 389698
• 分子式: C29H33N7O
• 平均质量: 495.61862
• 单一同位素质量: 495.27465871
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1c(n[nH]c1)c1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1c[nH]nc1c1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H33N7O/c1-2-36-26-13-14-33(20-23-19-30-31-27(23)22-9-5-3-6-10-22)21-25(26)28(32-36)29(37)35-17-15-34(16-18-35)24-11-7-4-8-12-24/h3-12,19H,2,13-18,20-21H2,1H3,(H,30,31)
• InChIKey: BFPBSUPDQITFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• IUPAC传统名: 1-{1-ethyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• 别名: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.475337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.251123
• LogD (pH = 7.4): 3.718328
• Log P: 3.914314
• 摩尔折射率: 159.6628 cm^3
• 极化性: 56.39512 Å^3
• 极化表面积: 73.29 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.11
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5