N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 439198
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H20N4O4/c1-23-5-3-4-15(23)13-9-14(22-21-13)19(24)20-11-12-8-17-18(10-16(12)25-2)27-7-6-26-17/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: MDJHKXQWGNOSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.37247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6082509
• LogD (pH = 7.4): 1.6038289
• Log P: 1.6083187
• 摩尔折射率: 99.9284 cm^3
• 极化性: 38.65618 Å^3
• 极化表面积: 90.4 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.81
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 5