N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 834079
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1n(c(c(c1C)CCC(=O)NC1CCN(C(=O)c2occc2)CC1)C)C
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)c1ccco1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H26N4O3/c1-13-16(14(2)22(3)21-13)6-7-18(24)20-15-8-10-23(11-9-15)19(25)17-5-4-12-26-17/h4-5,12,15H,6-11H2,1-3H3,(H,20,24)
• InChIKey: SGJKSMPTMQLVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(2-furoyl)piperidin-4-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.066408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39668897
• LogD (pH = 7.4): 0.3991775
• Log P: 0.39920932
• 摩尔折射率: 110.1138 cm^3
• 极化性: 36.97618 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.34
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5