1-methyl-5-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase编号: 409087
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1nc2c(n1C)ccc(C(=O)N1CCC(c3cc(n[nH]3)C(C)C)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nnn2C)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H24N6O/c1-12(2)15-11-16(21-20-15)13-6-8-25(9-7-13)19(26)14-4-5-18-17(10-14)22-23-24(18)3/h4-5,10-13H,6-9H2,1-3H3,(H,20,21)
• InChIKey: XPQUGPBZVYDIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1-methyl-1,2,3-benzotriazole
• 别名: 5-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1-methyl-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5144691
• LogD (pH = 7.4): 2.5152535
• Log P: 2.5152636
• 摩尔折射率: 112.3663 cm^3
• 极化性: 38.687817 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.22
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3