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

• ChemBase编号: 319754
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1)C
• InChI: InChI=1S/C24H29N3O3S/c1-18-13-23(26(2)25-18)24(28)27(16-22-7-4-10-29-22)15-20-5-3-6-21(14-20)30-11-8-19-9-12-31-17-19/h3,5-6,9,12-14,17,22H,4,7-8,10-11,15-16H2,1-2H3
• InChIKey: GAUHPXGAKLNRTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5293176
• LogD (pH = 7.4): 3.5294352
• Log P: 3.5294368
• 摩尔折射率: 134.1061 cm^3
• 极化性: 46.636677 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.78
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9