dimethyl[(4-methyl-5-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 834056
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cn(nc2)C(C)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C18H29N7O/c1-13(2)25-11-15(10-19-25)18(26)24-8-6-14(7-9-24)17-21-20-16(23(17)5)12-22(3)4/h10-11,13-14H,6-9,12H2,1-5H3
• InChIKey: SUXYMSFLSPWPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: ({5-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.78
• 极化表面积: 72.08 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0143391
• LogD (pH = 7.4): -0.026773682
• Log P: 0.024565786
• 摩尔折射率: 115.1749 cm^3
• 极化性: 38.256836 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5