4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 859942
• 分子式: C31H35N3O3S
• 平均质量: 529.6929
• 单一同位素质量: 529.239913
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2cc(OCCc3cscc3)ccc2)CC2OCCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1)C
• InChI: InChI=1S/C31H35N3O3S/c1-23-17-24(2)34(32-23)20-25-8-10-28(11-9-25)31(35)33(21-30-7-4-14-36-30)19-27-5-3-6-29(18-27)37-15-12-26-13-16-38-22-26/h3,5-6,8-11,13,16-18,22,30H,4,7,12,14-15,19-21H2,1-2H3
• InChIKey: WLLLPXZMPPMNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.530702
• LogD (pH = 7.4): 5.533435
• Log P: 5.53347
• 摩尔折射率: 163.9909 cm^3
• 极化性: 57.967705 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.81
• LOG S: -8.45
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 11