N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide

• ChemBase编号: 439162
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)C1(COC)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C15H23N3O2/c1-18(14(19)15(10-20-2)7-4-8-15)9-13-11-5-3-6-12(11)16-17-13/h3-10H2,1-2H3,(H,16,17)
• InChIKey: QMYJVCPIDWEXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.661925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3892791
• LogD (pH = 7.4): 1.3900483
• Log P: 1.390058
• 摩尔折射率: 77.9213 cm^3
• 极化性: 29.532598 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.98
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5