3-({1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 316543
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H21N5O2/c22-20(27)16-5-3-4-14(11-16)10-15-7-9-26(13-15)21(28)19-12-18(24-25-19)17-6-1-2-8-23-17/h1-6,8,11-12,15H,7,9-10,13H2,(H2,22,27)(H,24,25)
• InChIKey: RLNSHQVATKJBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.829216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8962421
• LogD (pH = 7.4): 1.8809838
• Log P: 1.8964602
• 摩尔折射率: 106.517 cm^3
• 极化性: 40.938602 Å^3
• 极化表面积: 104.97 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: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.15
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5