methyl 2-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 388303
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12n(nc(c1)CN(Cc1n[nH]c3c1CCC3)C)CCCN(C(=O)OC)C2
• Canonical SMILES: COC(=O)N1CCCn2c(C1)cc(n2)CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H26N6O2/c1-22(12-17-15-5-3-6-16(15)19-20-17)10-13-9-14-11-23(18(25)26-2)7-4-8-24(14)21-13/h9H,3-8,10-12H2,1-2H3,(H,19,20)
• InChIKey: XEFNBUTXXGRLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: methyl 2-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: methyl 2-{[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

理论计算性质

JChem

• Acid pKa: 15.417598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56896144
• LogD (pH = 7.4): 0.8956428
• Log P: 0.9019009
• 摩尔折射率: 110.8838 cm^3
• 极化性: 37.471012 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.32
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5