1-ethyl-N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 478757
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nn(cc1)CC)C(=O)N(CCc1ncccc1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)c1ccn(n1)CC)CCc1ccccn1
• InChI: InChI=1S/C20H29N5O/c1-3-23-13-9-18(10-14-23)25(16-8-17-7-5-6-12-21-17)20(26)19-11-15-24(4-2)22-19/h5-7,11-12,15,18H,3-4,8-10,13-14,16H2,1-2H3
• InChIKey: WYDDELRCQONEJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3605171
• LogD (pH = 7.4): 0.4098586
• Log P: 1.650656
• 摩尔折射率: 115.0424 cm^3
• 极化性: 39.64694 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -0.95
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7