N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 860159
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)NCC2CN(Cc3cn(nc3)CC)CC2)ncccc1O
• Canonical SMILES: CCn1ncc(c1)CN1CCC(C1)CNC(=O)c1ncccc1O
• InChI: InChI=1S/C17H23N5O2/c1-2-22-12-14(9-20-22)11-21-7-5-13(10-21)8-19-17(24)16-15(23)4-3-6-18-16/h3-4,6,9,12-13,23H,2,5,7-8,10-11H2,1H3,(H,19,24)
• InChIKey: BSFMUNGIKIMLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-({1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide
• 别名: N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.405376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2451124
• LogD (pH = 7.4): 0.30340618
• Log P: 0.39568236
• 摩尔折射率: 103.319 cm^3
• 极化性: 34.741875 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.55
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6