N,1-dimethyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 422290
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3nn(cc3)C)C)Cc3ccccc3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1csc2c1CCCC2)Cc1ccccc1)C
• InChI: InChI=1S/C28H34N4O2S/c1-30-15-14-24(29-30)28(34)31(2)25(18-20-8-4-3-5-9-20)21-12-16-32(17-13-21)27(33)23-19-35-26-11-7-6-10-22(23)26/h3-5,8-9,14-15,19,21,25H,6-7,10-13,16-18H2,1-2H3
• InChIKey: ZPUDRNOUMXZZTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0914598
• LogD (pH = 7.4): 5.091461
• Log P: 5.091461
• 摩尔折射率: 152.2359 cm^3
• 极化性: 52.90547 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -6.86
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6