3-methyl-N-{1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 369354
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)CC(C)C)ccn3)CC2)scc2c1CCCC2
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1scc2c1CCCC2)C
• InChI: InChI=1S/C22H30N4O2S/c1-15(2)13-20(27)24-19-7-10-23-26(19)17-8-11-25(12-9-17)22(28)21-18-6-4-3-5-16(18)14-29-21/h7,10,14-15,17H,3-6,8-9,11-13H2,1-2H3,(H,24,27)
• InChIKey: UBGDLMIGHFLRJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 3-methyl-N-{1-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6331666
• LogD (pH = 7.4): 3.63324
• Log P: 3.6332414
• 摩尔折射率: 127.6191 cm^3
• 极化性: 43.61204 Å^3
• 极化表面积: 67.23 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: 2.96
• LOG S: -7.17
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4