(3S)-N,N-dimethyl-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]azepan-3-amine

• ChemBase编号: 857620
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H30N6O/c1-13-18(14(2)23(5)20-13)16-11-17(24(6)21-16)19(26)25-10-8-7-9-15(12-25)22(3)4/h11,15H,7-10,12H2,1-6H3/t15-/m0/s1
• InChIKey: XPWUPMSERMFFFE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8616815
• LogD (pH = 7.4): -0.26677462
• Log P: 1.3397443
• 摩尔折射率: 126.9508 cm^3
• 极化性: 40.317535 Å^3
• 极化表面积: 59.19 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: 0
• Log P: -0.06
• LOG S: -3.07
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3