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

• ChemBase编号: 606669
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C(N)(C)C)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C16H25N7O/c1-16(2,17)15(24)22-9-5-12(6-10-22)14-20-19-13(21(14)3)11-23-8-4-7-18-23/h4,7-8,12H,5-6,9-11,17H2,1-3H3
• InChIKey: XKDZAOMWVHRIRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5233536
• LogD (pH = 7.4): -1.9956172
• Log P: -0.74251497
• 摩尔折射率: 103.9738 cm^3
• 极化性: 34.793518 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.66
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 4