N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 351753
• 分子式: C23H30N8O2
• 平均质量: 450.5367
• 单一同位素质量: 450.24917224
• SMILES: n1c(cc([nH]1)CCC)CN(C(=O)COc1nnc(N2CCN(c3ncccc3)CC2)cc1)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)COc1ccc(nn1)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C23H30N8O2/c1-3-6-18-15-19(26-25-18)16-29(2)23(32)17-33-22-9-8-21(27-28-22)31-13-11-30(12-14-31)20-7-4-5-10-24-20/h4-5,7-10,15H,3,6,11-14,16-17H2,1-2H3,(H,25,26)
• InChIKey: HXXREZPDFHDQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.396582
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5575255
• LogD (pH = 7.4): 2.3833437
• Log P: 2.42529
• 摩尔折射率: 129.7411 cm^3
• 极化性: 47.284744 Å^3
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -6.3
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 7