N-(oxolan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 761239
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H27N3O2S/c24-20(8-7-19-17-5-1-2-6-18(17)21-22-19)23(12-15-9-11-26-14-15)13-16-4-3-10-25-16/h9,11,14,16H,1-8,10,12-13H2,(H,21,22)
• InChIKey: ZFQZUQQLODZMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0130386
• LogD (pH = 7.4): 3.0139132
• Log P: 3.0139241
• 摩尔折射率: 104.3326 cm^3
• 极化性: 39.617214 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.74
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7