N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(1H-pyrazol-3-yl)pyridine-3-carboxamide

• ChemBase编号: 403412
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n[nH]cc1)c1ncc(C(=O)NCC2CN(CC(C)C)CC2)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)11-23-8-6-14(12-23)9-20-18(24)15-3-4-16(19-10-15)17-5-7-21-22-17/h3-5,7,10,13-14H,6,8-9,11-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: PQPMEQUWZMKYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(1H-pyrazol-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(1H-pyrazol-3-yl)pyridine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-6-(1H-pyrazol-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.491017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5640789
• LogD (pH = 7.4): -0.5470867
• Log P: 1.8816979
• 摩尔折射率: 95.2693 cm^3
• 极化性: 37.408222 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.89
• LOG S: -3.2
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6