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

• ChemBase编号: 414001
• 分子式: C26H30N6OS
• 平均质量: 474.621
• 单一同位素质量: 474.22018061
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc4c(nsn4)cc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1)C
• InChI: InChI=1S/C26H30N6OS/c1-30-13-12-23(27-30)26(33)31(2)25(17-19-6-4-3-5-7-19)21-10-14-32(15-11-21)18-20-8-9-22-24(16-20)29-34-28-22/h3-9,12-13,16,21,25H,10-11,14-15,17-18H2,1-2H3
• InChIKey: CLPNWRZWBGXWEA-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-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.119219
• LogD (pH = 7.4): 3.8732796
• Log P: 4.513359
• 摩尔折射率: 147.8631 cm^3
• 极化性: 52.761745 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: 3.41
• LOG S: -4.3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7