1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethylazepan-4-amine

• ChemBase编号: 848660
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C19H26N4O2/c1-22(2)15-7-5-10-23(11-9-15)19(24)18-13-17(20-21-18)14-6-4-8-16(12-14)25-3/h4,6,8,12-13,15H,5,7,9-11H2,1-3H3,(H,20,21)
• InChIKey: RNOSAOYJBGGJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-N,N-dimethylazepan-4-amine
• 别名: 1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• Acid pKa: 9.203668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5201622
• LogD (pH = 7.4): -0.44358715
• Log P: 1.0093397
• 摩尔折射率: 99.8178 cm^3
• 极化性: 38.976906 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 0.61
• LOG S: -2.22
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4