2-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 759300
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C18H24N6O/c1-3-7-24-13-15(14(2)21-24)12-22-8-10-23(11-9-22)18-16(17(19)25)5-4-6-20-18/h3-6,13H,1,7-12H2,2H3,(H2,19,25)
• InChIKey: YJPMTZPHDTZYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-{4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36822006
• LogD (pH = 7.4): 1.0195185
• Log P: 1.1707878
• 摩尔折射率: 111.0419 cm^3
• 极化性: 36.854893 Å^3
• 极化表面积: 80.28 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.22
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6