N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-cyclopropyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 340593
• 分子式: C16H19ClN6O
• 平均质量: 346.81466
• 单一同位素质量: 346.13088694
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)NC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H19ClN6O/c17-14-3-4-15(22-21-14)23-7-5-11(6-8-23)18-16(24)13-9-12(19-20-13)10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H,18,24)(H,19,20)
• InChIKey: UNGIAWUNNNQCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-cyclopropyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-5-cyclopropyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-cyclopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.713065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3217677
• LogD (pH = 7.4): 1.320018
• Log P: 1.322077
• 摩尔折射率: 95.4243 cm^3
• 极化性: 34.138226 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.25
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4