N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 359493
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H29N5O/c1-15(2)17-13-18(24-23-17)20(26)22-14-16-9-8-10-21-19(16)25-11-6-4-3-5-7-12-25/h8-10,13,15H,3-7,11-12,14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: IMHKUNCDDDJFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.747212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.897385
• LogD (pH = 7.4): 3.5691347
• Log P: 3.5954452
• 摩尔折射率: 105.9327 cm^3
• 极化性: 39.25561 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.21
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5