N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 855313
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1[nH]c2c(c1CNC(=O)C1Oc3c(OC1)cccc3)CCC2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H17N3O3/c20-16(15-9-21-13-6-1-2-7-14(13)22-15)17-8-12-10-4-3-5-11(10)18-19-12/h1-2,6-7,15H,3-5,8-9H2,(H,17,20)(H,18,19)
• InChIKey: PTRKLCUIKONEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.414693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.474847
• LogD (pH = 7.4): 1.4749542
• Log P: 1.4749596
• 摩尔折射率: 80.2547 cm^3
• 极化性: 30.597496 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.09
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3