N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 690165
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H22N6O/c27-20(19-13-18(24-25-19)15-4-9-21-10-5-15)23-16-6-11-26(12-7-16)14-17-3-1-2-8-22-17/h1-5,8-10,13,16H,6-7,11-12,14H2,(H,23,27)(H,24,25)
• InChIKey: HGHAKZIJNAJHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-pyridin-4-yl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.338739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9902782
• LogD (pH = 7.4): 0.4918906
• Log P: 0.70222926
• 摩尔折射率: 103.5899 cm^3
• 极化性: 40.57274 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.01
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5