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

• ChemBase编号: 634697
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nccc2C)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)Cn1nccc1C
• InChI: InChI=1S/C19H29N7O2/c1-15-3-6-20-26(15)14-18(27)25-7-4-16(5-8-25)19-22-21-17(23(19)2)13-24-9-11-28-12-10-24/h3,6,16H,4-5,7-14H2,1-2H3
• InChIKey: BHRUXRASGTWOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 4-[(4-methyl-5-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]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): -1.0142473
• LogD (pH = 7.4): -0.9482648
• Log P: -0.9473559
• 摩尔折射率: 119.0601 cm^3
• 极化性: 40.29713 Å^3
• 极化表面积: 81.31 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: 6
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.45
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 5