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

• ChemBase编号: 585863
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1n(ccc1)c1cnccc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C21H29N5O/c1-5-26-18(3)21(17(2)23-26)16-24(12-13-27-4)15-20-9-7-11-25(20)19-8-6-10-22-14-19/h6-11,14H,5,12-13,15-16H2,1-4H3
• InChIKey: CRDFDNZKNUMOMT-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){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl){[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13944414
• LogD (pH = 7.4): 1.9861997
• Log P: 2.371587
• 摩尔折射率: 131.123 cm^3
• 极化性: 42.373363 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.11
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 9