(2H-1,3-benzodioxol-4-ylmethyl)({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 708674
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: n1(c(c(cn1)C(NCc1c2OCOc2ccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1cccc2c1OCO2
• InChI: InChI=1S/C24H23N3O2/c1-16(25-13-19-9-6-12-23-24(19)29-15-28-23)21-14-26-27(17(21)2)22-11-5-8-18-7-3-4-10-20(18)22/h3-12,14,16,25H,13,15H2,1-2H3
• InChIKey: ASEPRTYQJJZOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl})amine
• 别名: (1,3-benzodioxol-4-ylmethyl){1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1833603
• LogD (pH = 7.4): 3.9130516
• Log P: 4.570733
• 摩尔折射率: 114.0659 cm^3
• 极化性: 45.846165 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.13
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5