N,N-dimethyl-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]azepan-4-amine

• ChemBase编号: 559399
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N2CCC(N(C)C)CCC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C19H26N4O/c1-14-6-4-7-15(12-14)18-17(13-20-21-18)19(24)23-10-5-8-16(9-11-23)22(2)3/h4,6-7,12-13,16H,5,8-11H2,1-3H3,(H,20,21)
• InChIKey: JGBDIZKQKFMZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]azepan-4-amine
• 别名: N,N-dimethyl-1-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-4-azepanamine

理论计算性质

JChem

• Acid pKa: 10.852871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77069485
• LogD (pH = 7.4): 0.30116367
• Log P: 2.3937855
• 摩尔折射率: 98.5183 cm^3
• 极化性: 38.23947 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.96
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3