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

• ChemBase编号: 609005
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(N(Cc1n[nH]c(c1)CCC)C)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Nc1ccc(cc1)OCC1CCCCO1)C
• InChI: InChI=1S/C21H30N4O3/c1-3-6-17-13-18(24-23-17)14-25(2)21(26)22-16-8-10-19(11-9-16)28-15-20-7-4-5-12-27-20/h8-11,13,20H,3-7,12,14-15H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: BWMNAAKQDYMJHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.859013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3068895
• LogD (pH = 7.4): 3.3070288
• Log P: 3.3070307
• 摩尔折射率: 110.7625 cm^3
• 极化性: 41.725964 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.23
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8