(3S,4R)-3-methoxy-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidin-4-amine

• ChemBase编号: 556288
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C17H26N6O2/c1-10-16(11(2)21(3)19-10)13-8-14(22(4)20-13)17(24)23-7-6-12(18)15(9-23)25-5/h8,12,15H,6-7,9,18H2,1-5H3/t12-,15+/m1/s1
• InChIKey: FVCOAYFBVQJKJT-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3901758
• LogD (pH = 7.4): -2.2965777
• Log P: -0.42502373
• 摩尔折射率: 118.3496 cm^3
• 极化性: 37.334362 Å^3
• 极化表面积: 91.2 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: 5
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.59
• 极化表面积: 91.2 Å^2
• 可自由旋转的化学键: 3