[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[3-(3-methoxyphenyl)oxolan-3-yl]methyl}amine

• ChemBase编号: 355080
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1(c2cc(OC)ccc2)COCC1)CCOC
• Canonical SMILES: COCCN(CC1(CCOC1)c1cccc(c1)OC)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H35N3O3/c1-6-26-19(3)22(18(2)24-26)15-25(11-13-27-4)16-23(10-12-29-17-23)20-8-7-9-21(14-20)28-5/h7-9,14H,6,10-13,15-17H2,1-5H3
• InChIKey: DPDAEHXUHXSERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[3-(3-methoxyphenyl)oxolan-3-yl]methyl}amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl){[3-(3-methoxyphenyl)oxolan-3-yl]methyl}amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-{[3-(3-methoxyphenyl)tetrahydrofuran-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47105616
• LogD (pH = 7.4): 1.2641772
• Log P: 2.4705257
• 摩尔折射率: 128.5322 cm^3
• 极化性: 45.045517 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.22
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 10