N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 368637
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H18N4O3/c1-22-8-4-5-15(22)13-9-14(21-20-13)18(23)19-10-12-11-24-16-6-2-3-7-17(16)25-12/h2-9,12H,10-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: CJIBISDBRGCLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.375217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9029372
• LogD (pH = 7.4): 1.8985432
• Log P: 1.9030048
• 摩尔折射率: 92.6118 cm^3
• 极化性: 36.133427 Å^3
• 极化表面积: 81.17 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: 1.06
• LOG S: -2.57
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4