1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 398337
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(Cn2nccc2)C)CC1)CC1CC1
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H27N5O/c1-15(13-24-9-2-7-21-24)19(25)22-10-5-17(6-11-22)18-20-8-12-23(18)14-16-3-4-16/h2,7-9,12,15-17H,3-6,10-11,13-14H2,1H3
• InChIKey: PJVFINURGWKDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89756155
• LogD (pH = 7.4): 1.5475287
• Log P: 1.578048
• 摩尔折射率: 107.9659 cm^3
• 极化性: 37.157913 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.86
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6