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

• ChemBase编号: 599518
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H26N6O3/c1-28-16-5-3-2-4-15(16)22-19(27)23-17-7-11-21-25(17)14-8-12-24(13-9-14)18(26)6-10-20/h2-5,7,11,14H,6,8-10,12-13,20H2,1H3,(H2,22,23,27)
• InChIKey: JWVXDFUHQOVVLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.732061
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8892655
• LogD (pH = 7.4): -1.6661862
• Log P: -0.080303326
• 摩尔折射率: 118.4541 cm^3
• 极化性: 40.184967 Å^3
• 极化表面积: 114.51 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: 5
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.85
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 6