N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 670912
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: C(=O)(c1cnc(c2c[nH]nc2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)c1c[nH]nc1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H18N4O3/c1-23(11-15-12-25-17-4-2-3-5-18(17)26-15)19(24)13-6-7-16(20-8-13)14-9-21-22-10-14/h2-10,15H,11-12H2,1H3,(H,21,22)
• InChIKey: PMWJQOPQZYGDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(1H-pyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.008029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7651573
• LogD (pH = 7.4): 1.7654316
• Log P: 1.765446
• 摩尔折射率: 95.9411 cm^3
• 极化性: 37.613247 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.56
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4