N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 539970
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4O2/c24-19(17-10-16(22-23-17)14-5-7-20-8-6-14)21-11-13-9-15-3-1-2-4-18(15)25-12-13/h1-8,10,13H,9,11-12H2,(H,21,24)(H,22,23)
• InChIKey: CLPHUTGPKODGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8666397
• LogD (pH = 7.4): 1.8706529
• Log P: 1.8756102
• 摩尔折射率: 94.6773 cm^3
• 极化性: 36.935604 Å^3
• 极化表面积: 79.9 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: 1.3
• LOG S: -2.75
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4