N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 365322
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(nn(cc1)C)C(=O)NCC1Oc2c(cc(c3nnc(cc3)OC)cc2)C1
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)c1ccn(n1)C
• InChI: InChI=1S/C19H19N5O3/c1-24-8-7-16(23-24)19(25)20-11-14-10-13-9-12(3-5-17(13)27-14)15-4-6-18(26-2)22-21-15/h3-9,14H,10-11H2,1-2H3,(H,20,25)
• InChIKey: IMWHMHGJIHFXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpyrazole-3-carboxamide
• 别名: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.63
• LOG S: -5.38
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7

JChem

• LogD (pH = 5.5): 1.8773836
• LogD (pH = 7.4): 1.8773971
• Log P: 1.8773973
• 摩尔折射率: 111.3438 cm^3
• 极化性: 38.49678 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.150852
• 质子受体: 6
• 质子供体: 1