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

• ChemBase编号: 769798
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c(nn(c1)CC=C)C)CNCCNC(=O)c1ccncc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCNC(=O)c1ccncc1)C
• InChI: InChI=1S/C16H21N5O/c1-3-10-21-12-15(13(2)20-21)11-18-8-9-19-16(22)14-4-6-17-7-5-14/h3-7,12,18H,1,8-11H2,2H3,(H,19,22)
• InChIKey: HXLPDBUFCKQLCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2612233
• LogD (pH = 7.4): -0.5594103
• Log P: 0.4804395
• 摩尔折射率: 97.8708 cm^3
• 极化性: 32.755882 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.19
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8