N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 472784
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N3O3/c1-23-13-6-5-12-7-11(10-24-16(12)8-13)9-19-18(22)17-14-3-2-4-15(14)20-21-17/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: PTJNCCWNAUTLBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.047466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1401598
• LogD (pH = 7.4): 2.1401632
• Log P: 2.1401641
• 摩尔折射率: 91.1964 cm^3
• 极化性: 34.06561 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.03
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4