3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 636240
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N(CC2Oc3c(OC2)cccc3)C(C)C)cc(n[nH]1)C1CC1
• Canonical SMILES: CC(N(C(=O)c1[nH]nc(c1)C1CC1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)22(19(23)16-9-15(20-21-16)13-7-8-13)10-14-11-24-17-5-3-4-6-18(17)25-14/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: WBQOGEMYZHQJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.681696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5544765
• LogD (pH = 7.4): 2.5523832
• Log P: 2.554593
• 摩尔折射率: 94.3694 cm^3
• 极化性: 35.97737 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.29
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5