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

• ChemBase编号: 346176
• 分子式: C17H24ClN7O2
• 平均质量: 393.87116
• 单一同位素质量: 393.16800072
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(c[nH]n2)Cl)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(c1n[nH]cc1Cl)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H24ClN7O2/c1-23-14(11-24-6-8-27-9-7-24)20-22-16(23)12-2-4-25(5-3-12)17(26)15-13(18)10-19-21-15/h10,12H,2-9,11H2,1H3,(H,19,21)
• InChIKey: RWZMRAZAYYESGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-[(5-{1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• Acid pKa: 10.11972
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.167678
• LogD (pH = 7.4): -0.10282461
• Log P: -0.10109871
• 摩尔折射率: 104.2988 cm^3
• 极化性: 38.475704 Å^3
• 极化表面积: 92.17 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -3.07
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 4