N-{1-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 574818
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O3/c27-21(15-5-6-15)24-20-7-10-23-26(20)18-8-11-25(12-9-18)22(28)17-13-16-3-1-2-4-19(16)29-14-17/h1-4,7,10,15,17-18H,5-6,8-9,11-14H2,(H,24,27)
• InChIKey: NOOCXZMXYMKZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-{1-[1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6635591
• LogD (pH = 7.4): 1.663632
• Log P: 1.6636333
• 摩尔折射率: 120.0732 cm^3
• 极化性: 41.585 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -5.42
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4