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

• ChemBase编号: 536226
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(c2n(CC3CC3)ccn2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H31N5O/c1-15-19(16(2)24(3)23-15)8-9-20(27)25-11-4-5-18(14-25)21-22-10-12-26(21)13-17-6-7-17/h10,12,17-18H,4-9,11,13-14H2,1-3H3
• InChIKey: DQZKMZFBRPABHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2200619
• LogD (pH = 7.4): 1.860406
• Log P: 1.8892215
• 摩尔折射率: 118.1032 cm^3
• 极化性: 40.598038 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: 1.91
• LOG S: -3.52
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6