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

• ChemBase编号: 372236
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1[nH]nc(c1)C1CC1)CC
• InChI: InChI=1S/C17H23N5O/c1-3-22(4-2)16-13(6-5-9-18-16)11-19-17(23)15-10-14(20-21-15)12-7-8-12/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: BBJZDDGJCLTTTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.71192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4039087
• LogD (pH = 7.4): 2.0790544
• Log P: 2.1058316
• 摩尔折射率: 92.2837 cm^3
• 极化性: 33.736427 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.04
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7