N,1-dimethyl-N-(2-phenyl-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 644235
• 分子式: C26H30N4O2S
• 平均质量: 462.607
• 单一同位素质量: 462.20894722
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)/C=C/c3sccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1)/C=C/c1cccs1
• InChI: InChI=1S/C26H30N4O2S/c1-28-15-14-23(27-28)26(32)29(2)24(19-20-7-4-3-5-8-20)21-12-16-30(17-13-21)25(31)11-10-22-9-6-18-33-22/h3-11,14-15,18,21,24H,12-13,16-17,19H2,1-2H3/b11-10+
• InChIKey: REABLYNIAHGYHR-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(2-phenyl-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-(2-phenyl-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl)pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-(2-phenyl-1-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-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): 4.1444626
• LogD (pH = 7.4): 4.1444645
• Log P: 4.1444645
• 摩尔折射率: 144.3454 cm^3
• 极化性: 50.150562 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -6.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7