1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 716823
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCn2nnnc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H23N7O2/c1-28-16-4-2-3-15(11-16)17-12-20-22-19(17)14-5-8-25(9-6-14)18(27)7-10-26-13-21-23-24-26/h2-4,11-14H,5-10H2,1H3,(H,20,22)
• InChIKey: BLKIXRGKCLULCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61502594
• LogD (pH = 7.4): 0.615091
• Log P: 0.615092
• 摩尔折射率: 117.9611 cm^3
• 极化性: 40.479534 Å^3
• 极化表面积: 101.82 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: 1
• Log P: 1.59
• LOG S: -3.34
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 6