3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyrrolidin-3-ol

• ChemBase编号: 766735
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(n[nH]c2c1CCC2)CN(CC1(CCNC1)O)C
• Canonical SMILES: CN(CC1(O)CNCC1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H22N4O/c1-17(9-13(18)5-6-14-8-13)7-12-10-3-2-4-11(10)15-16-12/h14,18H,2-9H2,1H3,(H,15,16)
• InChIKey: PCEDBDTUMGSZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyrrolidin-3-ol
• 别名: 3-{[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.9991665
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.0837135
• LogD (pH = 7.4): -3.073037
• Log P: -0.110457174
• 摩尔折射率: 72.1515 cm^3
• 极化性: 27.607164 Å^3
• 极化表面积: 64.18 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: 3
• Log P: 0.08
• LOG S: -0.09
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 4