1-[1-ethyl-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine

• ChemBase编号: 863321
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CC=C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)CC=C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-3-11-24-12-10-20-19(17-24)21(23-27(20)4-2)22(28)26-15-13-25(14-16-26)18-8-6-5-7-9-18/h3,5-9H,1,4,10-17H2,2H3
• InChIKey: HXJKLVJKWIHFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 5-allyl-1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3920941
• LogD (pH = 7.4): 2.5110333
• Log P: 2.583831
• 摩尔折射率: 125.7613 cm^3
• 极化性: 42.475975 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.88
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4