N,1-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 549186
• 分子式: C27H32N6OS
• 平均质量: 488.64758
• 单一同位素质量: 488.23583067
• SMILES: c1(C(=O)N(C(C2CCN(Cc3n(c4nccs4)ccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1cccn1c1nccs1)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N6OS/c1-30-15-12-24(29-30)26(34)31(2)25(19-21-7-4-3-5-8-21)22-10-16-32(17-11-22)20-23-9-6-14-33(23)27-28-13-18-35-27/h3-9,12-15,18,22,25H,10-11,16-17,19-20H2,1-2H3
• InChIKey: LUQCRXKLJXSOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0159955
• LogD (pH = 7.4): 3.7890098
• Log P: 4.5942926
• 摩尔折射率: 161.6923 cm^3
• 极化性: 53.384464 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.88
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 8