N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,2-dimethylpyrrolidin-3-amine

• ChemBase编号: 506789
• 分子式: C14H26N4
• 平均质量: 250.38304
• 单一同位素质量: 250.21574685
• SMILES: n1[nH]c(c(c1C)CCCNC1C(NCC1)(C)C)C
• Canonical SMILES: Cc1[nH]nc(c1CCCNC1CCNC1(C)C)C
• InChI: InChI=1S/C14H26N4/c1-10-12(11(2)18-17-10)6-5-8-15-13-7-9-16-14(13,3)4/h13,15-16H,5-9H2,1-4H3,(H,17,18)
• InChIKey: OKIKBJTWSHRQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,2-dimethylpyrrolidin-3-amine
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,2-dimethylpyrrolidin-3-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,2-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 16.410576
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.7877061
• LogD (pH = 7.4): -1.9807945
• Log P: 1.1808902
• 摩尔折射率: 76.4386 cm^3
• 极化性: 29.487013 Å^3
• 极化表面积: 52.74 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: 3
• Log P: 1.5
• LOG S: -1.3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5