N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 332470
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-23-10-4-6-17(23)15-11-16(22-21-15)19(24)20-12-14-9-8-13-5-2-3-7-18(13)25-14/h2-7,10-11,14H,8-9,12H2,1H3,(H,20,24)(H,21,22)/t14-/m1/s1
• InChIKey: KZAORGACUSWESJ-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.37529
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7165906
• LogD (pH = 7.4): 2.7121973
• Log P: 2.716658
• 摩尔折射率: 96.0282 cm^3
• 极化性: 37.21902 Å^3
• 极化表面积: 71.94 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.27
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4