3-cyclohexyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 610304
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H25N3O4/c1-25-16-10-18-17(26-7-8-27-18)9-14(16)11-21-20(24)15-12-22-23-19(15)13-5-3-2-4-6-13/h9-10,12-13H,2-8,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: TXAKGHYWFBAKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.313002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6764352
• LogD (pH = 7.4): 2.6760252
• Log P: 2.676553
• 摩尔折射率: 101.5474 cm^3
• 极化性: 38.50713 Å^3
• 极化表面积: 85.47 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: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.9
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 5