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

• ChemBase编号: 418370
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(n(nc(c1)C)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: Cc1nn(c(c1)C(=O)NC[C@H]1CCc2c(O1)cccc2)C
• InChI: InChI=1S/C16H19N3O2/c1-11-9-14(19(2)18-11)16(20)17-10-13-8-7-12-5-3-4-6-15(12)21-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,17,20)/t13-/m1/s1
• InChIKey: PWPCBTCUDNQPGC-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7149427
• LogD (pH = 7.4): 1.7150657
• Log P: 1.7150674
• 摩尔折射率: 91.5385 cm^3
• 极化性: 30.33781 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.54
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3