N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 477191
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(c3nnc(cc3)OC)cccc2C1
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C19H19N5O3/c1-24-16(8-9-21-24)19(25)20-11-13-10-12-4-3-5-14(18(12)27-13)15-6-7-17(26-2)23-22-15/h3-9,13H,10-11H2,1-2H3,(H,20,25)
• InChIKey: XZBVPVFFAKWIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyrazole-3-carboxamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4115309
• LogD (pH = 7.4): 1.4115479
• Log P: 1.4115481
• 摩尔折射率: 111.5933 cm^3
• 极化性: 38.50066 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.84
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4