1-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 648061
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(CC1)CCc1ccncc1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccncc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H29N5O/c1-16-19(17(2)23(3)22-16)4-5-20(26)25-14-12-24(13-15-25)11-8-18-6-9-21-10-7-18/h6-7,9-10H,4-5,8,11-15H2,1-3H3
• InChIKey: VAAPKUXSJUFCBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-(2-pyridin-4-ylethyl)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42793572
• LogD (pH = 7.4): 0.9651462
• Log P: 1.0973454
• 摩尔折射率: 115.4876 cm^3
• 极化性: 39.615894 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6