N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 318522
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-24-17(11-16(23-24)15-6-2-3-8-19-15)21-18(26)25-10-4-5-13(12-25)14-7-9-20-22-14/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,20,22)(H,21,26)
• InChIKey: PUKRCJNLKJVHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.113624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.904219
• LogD (pH = 7.4): 1.9043291
• Log P: 1.9043312
• 摩尔折射率: 109.7042 cm^3
• 极化性: 38.01315 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.4
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3