3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-methyl-1-[3-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 741510
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)Nc1cc(CN2CCCCC2)ccc1)C
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H33N5O/c1-18-15-19(2)27(24-18)14-8-11-25(3)22(28)23-21-10-7-9-20(16-21)17-26-12-5-4-6-13-26/h7,9-10,15-16H,4-6,8,11-14,17H2,1-3H3,(H,23,28)
• InChIKey: YLGNPZWBOPYSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-methyl-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-N'-[3-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.362916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30770934
• LogD (pH = 7.4): 1.3935322
• Log P: 2.7369978
• 摩尔折射率: 127.6748 cm^3
• 极化性: 43.63842 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.48
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7