[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine

• ChemBase编号: 422493
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1n(c(c(c1)CNCc1c(Oc2cnc(cc2)C)nccc1)C)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNCc1cnn(c1C)C
• InChI: InChI=1S/C18H21N5O/c1-13-6-7-17(12-21-13)24-18-15(5-4-8-20-18)9-19-10-16-11-22-23(3)14(16)2/h4-8,11-12,19H,9-10H2,1-3H3
• InChIKey: NDXJEINTFGHYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79871225
• LogD (pH = 7.4): 1.0594158
• Log P: 1.6742592
• 摩尔折射率: 104.8037 cm^3
• 极化性: 35.755154 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -4.24
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6