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

• ChemBase编号: 410949
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CCN(Cc2c(nn(c2)CC=C)C)CC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCN(CC1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C19H26N6O/c1-4-7-25-13-16(15(3)22-25)12-23-8-10-24(11-9-23)19-17(18(20)26)6-5-14(2)21-19/h4-6,13H,1,7-12H2,2-3H3,(H2,20,26)
• InChIKey: KWKVVSAZOCFZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-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: 6-methyl-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}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.048642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31597885
• LogD (pH = 7.4): 1.1428394
• Log P: 1.302158
• 摩尔折射率: 115.6334 cm^3
• 极化性: 38.618736 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: 1.12
• LOG S: -2.74
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6