3-{1-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea

• ChemBase编号: 563172
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(n(ncc1)C1CCN(C(=O)COC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H25N5O4/c1-27-13-18(25)23-11-8-14(9-12-23)24-17(7-10-20-24)22-19(26)21-15-5-3-4-6-16(15)28-2/h3-7,10,14H,8-9,11-13H2,1-2H3,(H2,21,22,26)
• InChIKey: UHJFJOXKTRBCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea
• IUPAC传统名: 3-{2-[1-(2-methoxyacetyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methoxyphenyl)urea
• 别名: N-{1-[1-(methoxyacetyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5576514
• LogD (pH = 7.4): 0.5575162
• Log P: 0.55771387
• 摩尔折射率: 116.8484 cm^3
• 极化性: 39.37815 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.53
• LOG S: -4.01
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 4