3-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide

• ChemBase编号: 615628
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(ncc1)C1CCN(CCC(=O)N)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C19H26N6O3/c1-28-16-5-3-2-4-15(16)22-19(27)23-18-6-10-21-25(18)14-7-11-24(12-8-14)13-9-17(20)26/h2-6,10,14H,7-9,11-13H2,1H3,(H2,20,26)(H2,22,23,27)
• InChIKey: VDVLCOYFJJDGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide
• IUPAC传统名: 3-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]propanamide
• 别名: 3-{4-[5-({[(2-methoxyphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 10.72953
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7904248
• LogD (pH = 7.4): -1.1994784
• Log P: 0.29964703
• 摩尔折射率: 118.73 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.52
• LOG S: -2.46
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 7