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

• ChemBase编号: 568814
• 分子式: C20H31N7O2
• 平均质量: 401.50584
• 单一同位素质量: 401.25392327
• SMILES: n1(c(nnc1C1CCN(C(=O)CCn2ncc(c2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H31N7O2/c1-16-13-21-27(14-16)8-5-19(28)26-6-3-17(4-7-26)20-23-22-18(24(20)2)15-25-9-11-29-12-10-25/h13-14,17H,3-12,15H2,1-2H3
• InChIKey: OXSUTIBEMKHQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 4-[(4-methyl-5-{1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.46317476
• LogD (pH = 7.4): -0.39738944
• Log P: -0.39648312
• 摩尔折射率: 123.651 cm^3
• 极化性: 42.133327 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.69
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 6