{[(2R,5S)-5-[(1-ethenyl-1H-pyrazol-4-yl)methyl]oxolan-2-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 474851
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1n(cc(c1)C[C@H]1O[C@@H](CN(Cc2cnccc2)C)CC1)C=C
• Canonical SMILES: C=Cn1ncc(c1)C[C@@H]1CC[C@@H](O1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C18H24N4O/c1-3-22-13-16(11-20-22)9-17-6-7-18(23-17)14-21(2)12-15-5-4-8-19-10-15/h3-5,8,10-11,13,17-18H,1,6-7,9,12,14H2,2H3/t17-,18+/m0/s1
• InChIKey: SITDADCEQCQSPT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,5S)-5-[(1-ethenyl-1H-pyrazol-4-yl)methyl]oxolan-2-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[(2R,5S)-5-[(1-ethenylpyrazol-4-yl)methyl]oxolan-2-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: N-methyl-1-pyridin-3-yl-N-({(2R*,5S*)-5-[(1-vinyl-1H-pyrazol-4-yl)methyl]tetrahydrofuran-2-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37000617
• LogD (pH = 7.4): 1.3970538
• Log P: 2.120995
• 摩尔折射率: 102.3319 cm^3
• 极化性: 35.49061 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -0.59
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7