3-cyclopropyl-5-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 728772
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(cc1C)OCCO2)C1CC1
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C19H23N3O2/c1-12-8-17-18(24-7-6-23-17)9-14(12)10-22-5-4-16-15(11-22)19(21-20-16)13-2-3-13/h8-9,13H,2-7,10-11H2,1H3,(H,20,21)
• InChIKey: RLRDIMRURAOZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclopropyl-5-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclopropyl-5-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5738998
• LogD (pH = 7.4): 2.230664
• Log P: 2.6122081
• 摩尔折射率: 94.1875 cm^3
• 极化性: 35.593998 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 2.77
• LOG S: -2.93
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3