2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide

• ChemBase编号: 632208
• 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(C(=O)N)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(C(=O)N)C
• InChI: InChI=1S/C19H26N6O3/c1-13(18(20)26)24-11-8-14(9-12-24)25-17(7-10-21-25)23-19(27)22-15-5-3-4-6-16(15)28-2/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H2,20,26)(H2,22,23,27)
• InChIKey: YWXLHUBMLTVZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide
• IUPAC传统名: 2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]propanamide
• 别名: 2-{4-[5-({[(2-methoxyphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 10.721442
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1870977
• LogD (pH = 7.4): 0.4239626
• Log P: 0.744746
• 摩尔折射率: 118.5245 cm^3
• 极化性: 40.10727 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: 1.17
• LOG S: -3.02
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 6