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

• ChemBase编号: 671189
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-2-5-13-10-15(20-19-13)17(21)18-11-14-9-8-12-6-3-4-7-16(12)22-14/h3-4,6-7,10,14H,2,5,8-9,11H2,1H3,(H,18,21)(H,19,20)/t14-/m1/s1
• InChIKey: XPESLYSWXLAQJK-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-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.796182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7363482
• LogD (pH = 7.4): 2.734796
• Log P: 2.7364957
• 摩尔折射率: 85.5504 cm^3
• 极化性: 32.25559 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.41
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5