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

• ChemBase编号: 445506
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1nn(c(c1CN(Cc1ccccn1)CC1CCCO1)N1CCOCC1)C
• InChI: InChI=1S/C21H31N5O2/c1-17-20(21(24(2)23-17)26-9-12-27-13-10-26)16-25(15-19-7-5-11-28-19)14-18-6-3-4-8-22-18/h3-4,6,8,19H,5,7,9-16H2,1-2H3
• InChIKey: DSKKVEPTJCQJCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.71570796
• LogD (pH = 7.4): 1.4354582
• Log P: 1.4595689
• 摩尔折射率: 121.0402 cm^3
• 极化性: 42.195812 Å^3
• 极化表面积: 55.65 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -0.82
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 7