(2H-1,3-benzodioxol-5-ylmethyl)({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 377903
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc2c(c1)OCO2)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C22H20N4O3/c1-2-17(11-23-8-1)13-26(12-16-3-5-21-22(10-16)28-15-27-21)14-18-4-6-20(29-18)19-7-9-24-25-19/h1-11H,12-15H2,(H,24,25)
• InChIKey: KWHDBMZXTMCZSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)({[5-(2H-pyrazol-3-yl)furan-2-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl){[5-(1H-pyrazol-5-yl)-2-furyl]methyl}(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 10.221959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7560017
• LogD (pH = 7.4): 2.3347306
• Log P: 2.6208081
• 摩尔折射率: 108.4054 cm^3
• 极化性: 42.748833 Å^3
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.34
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 7