{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]amine

• ChemBase编号: 424653
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C26H29N5O2/c1-19-27-11-13-31(19)12-10-23(20-6-4-3-5-7-20)28-17-22-18-30(2)29-26(22)21-8-9-24-25(16-21)33-15-14-32-24/h3-9,11,13,16,18,23,28H,10,12,14-15,17H2,1-2H3
• InChIKey: QEQRHYPYIGEALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[3-(2-methylimidazol-1-yl)-1-phenylpropyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(2-methyl-1H-imidazol-1-yl)-1-phenyl-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72384137
• LogD (pH = 7.4): 1.4175727
• Log P: 3.3798544
• 摩尔折射率: 139.4604 cm^3
• 极化性: 50.74169 Å^3
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.18
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 8