3-methyl-N-{1-[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 572997
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]cc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1n[nH]cc1)C
• InChI: InChI=1S/C17H26N6O/c1-13(2)11-17(24)20-16-4-8-19-23(16)15-5-9-22(10-6-15)12-14-3-7-18-21-14/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,18,21)(H,20,24)
• InChIKey: GFCVIIKNMLORRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 3-methyl-N-{1-[1-(1H-pyrazol-3-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.435875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3466354
• LogD (pH = 7.4): 1.1070893
• Log P: 1.297166
• 摩尔折射率: 106.0831 cm^3
• 极化性: 35.716496 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -3.79
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5