N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 404759
• 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(Cc3cc4c(nsn4)cc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N6OS/c1-19-15-26(32(3)28-19)27(34)31(2)25(17-20-7-5-4-6-8-20)22-11-13-33(14-12-22)18-21-9-10-23-24(16-21)30-35-29-23/h4-10,15-16,22,25H,11-14,17-18H2,1-3H3
• InChIKey: SIIKHMHJVZFDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.784621
• LogD (pH = 7.4): 3.538799
• Log P: 4.17888
• 摩尔折射率: 152.7041 cm^3
• 极化性: 54.52127 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.92
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7