3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea

• ChemBase编号: 336397
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(Nc1c(CN2CCOCC2)cccc1)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Nc1ccccc1CN1CCOCC1)C
• InChI: InChI=1S/C20H29N5O2/c1-3-6-17-13-18(23-22-17)15-24(2)20(26)21-19-8-5-4-7-16(19)14-25-9-11-27-12-10-25/h4-5,7-8,13H,3,6,9-12,14-15H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: QVGLVHSYJVCZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea
• IUPAC传统名: 3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea
• 别名: N-methyl-N'-[2-(morpholin-4-ylmethyl)phenyl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.928739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5342159
• LogD (pH = 7.4): 2.2970245
• Log P: 2.3244405
• 摩尔折射率: 109.0608 cm^3
• 极化性: 40.724983 Å^3
• 极化表面积: 73.49 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: 2
• Log P: 1.31
• LOG S: -3.03
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 7