N,N-dimethyl-1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]azepan-4-amine

• ChemBase编号: 652583
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1[nH]nc(c1)c1ccncc1)C
• InChI: InChI=1S/C17H23N5O/c1-21(2)14-4-3-10-22(11-7-14)17(23)16-12-15(19-20-16)13-5-8-18-9-6-13/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,19,20)
• InChIKey: STGMGAULHXXZFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.187348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5889654
• LogD (pH = 7.4): -1.5033845
• Log P: -0.06590709
• 摩尔折射率: 91.1977 cm^3
• 极化性: 35.562138 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.33
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3