N-[1-({methyl[1-(thiophen-2-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 844661
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N(C(c1sccc1)C)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(C(c1cccs1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C21H24N4O3S/c1-16(19-9-6-12-29-19)24(2)21(27)15-25-14-17(13-22-25)23-20(26)10-11-28-18-7-4-3-5-8-18/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,23,26)
• InChIKey: DHIHHPMXHQAMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({methyl[1-(thiophen-2-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[1-({methyl[1-(thiophen-2-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• 别名: N-[1-(2-{methyl[1-(2-thienyl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5650375
• LogD (pH = 7.4): 2.5650373
• Log P: 2.565055
• 摩尔折射率: 124.1074 cm^3
• 极化性: 42.816917 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.77
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9