N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 777964
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC1c2c(OC(C1)(C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(NC(=O)c1n[nH]c3c1CCC3)CC(O2)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-19(2)10-15(13-9-11(24-3)7-8-16(13)25-19)20-18(23)17-12-5-4-6-14(12)21-22-17/h7-9,15H,4-6,10H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: IPTWXPGQTUGMFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.633843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5638556
• LogD (pH = 7.4): 2.5638576
• Log P: 2.56386
• 摩尔折射率: 95.4238 cm^3
• 极化性: 35.89793 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.81
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3