3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyrrolidin-3-ol

• ChemBase编号: 641360
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n[nH]c2c1CCCCC2)CN(CC1(CCNC1)O)C
• Canonical SMILES: CN(CC1(O)CCNC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H26N4O/c1-19(11-15(20)7-8-16-10-15)9-14-12-5-3-2-4-6-13(12)17-18-14/h16,20H,2-11H2,1H3,(H,17,18)
• InChIKey: ZFSFUGYRVURYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyrrolidin-3-ol
• 别名: 3-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.99937
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.194878
• LogD (pH = 7.4): -2.1839197
• Log P: 0.77868015
• 摩尔折射率: 81.3535 cm^3
• 极化性: 31.288427 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: 1.21
• LOG S: -1.26
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 4