2-[4-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 617991
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(cc([nH]1)C)CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-15-11-17(21-20-15)13-22(2)12-16-3-5-18(6-4-16)26-14-19(24)23-7-9-25-10-8-23/h3-6,11H,7-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: XINOHERQZHHUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.481509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5611821
• LogD (pH = 7.4): 0.8154884
• Log P: 0.966554
• 摩尔折射率: 100.7661 cm^3
• 极化性: 38.444424 Å^3
• 极化表面积: 70.69 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: 1
• Log P: 1.21
• LOG S: -2.85
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7