3-cyclohexyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 507266
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C20H27N3O2S/c24-20(18-11-21-22-19(18)16-5-2-1-3-6-16)23(12-15-8-10-26-14-15)13-17-7-4-9-25-17/h8,10-11,14,16-17H,1-7,9,12-13H2,(H,21,22)
• InChIKey: HXVXGWWTQZIKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(tetrahydro-2-furanylmethyl)-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.159803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.743688
• LogD (pH = 7.4): 3.7437224
• Log P: 3.7437987
• 摩尔折射率: 104.384 cm^3
• 极化性: 39.487843 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.48
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6