2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 418216
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-25-14-17(15-26-10-4-6-19(26)18-5-2-3-9-23-18)22(24-25)16-7-8-20-21(13-16)28-12-11-27-20/h2-3,5,7-9,13-14,19H,4,6,10-12,15H2,1H3
• InChIKey: ZMQFCKIBCBKDMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• 别名: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90472776
• LogD (pH = 7.4): 2.6123357
• Log P: 3.0947373
• 摩尔折射率: 118.4455 cm^3
• 极化性: 42.857235 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.53
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4