2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 387214
• 分子式: C18H25N9O
• 平均质量: 383.4508
• 单一同位素质量: 383.21820647
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cn2c(cc(n2)C)N)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H25N9O/c1-13-10-15(19)27(23-13)12-17(28)25-8-4-14(5-9-25)18-22-21-16(24(18)2)11-26-7-3-6-20-26/h3,6-7,10,14H,4-5,8-9,11-12,19H2,1-2H3
• InChIKey: VAPISCVLGPFRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 3-methyl-1-(2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3488828
• LogD (pH = 7.4): -1.3260441
• Log P: -1.3257451
• 摩尔折射率: 128.3544 cm^3
• 极化性: 38.91923 Å^3
• 极化表面积: 112.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -3.02
• 极化表面积: 112.68 Å^2
• 可自由旋转的化学键: 5