3-({[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)pyrrolidin-3-ol

• ChemBase编号: 717377
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: n1n(c(c(c1C)CCNCC1(CCNC1)O)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNCC1(O)CCNC1)C
• InChI: InChI=1S/C14H26N4O/c1-4-18-12(3)13(11(2)17-18)5-7-15-9-14(19)6-8-16-10-14/h15-16,19H,4-10H2,1-3H3
• InChIKey: GGZMTXACGQHQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]amino}methyl)pyrrolidin-3-ol
• 别名: 3-({[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.025451
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.9993
• LogD (pH = 7.4): -3.9901125
• Log P: -0.2466795
• 摩尔折射率: 88.9271 cm^3
• 极化性: 30.017387 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.18
• LOG S: 0.02
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6