2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 519855
• 分子式: C18H29ClN4O
• 平均质量: 352.90206
• 单一同位素质量: 352.20298925
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCCC1)C)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C18H29ClN4O/c1-13-18(19)15(3)23(20-13)12-17(24)22-10-6-16(7-11-22)14(2)21-8-4-5-9-21/h14,16H,4-12H2,1-3H3
• InChIKey: BXOKIUMXRCZOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7238994
• LogD (pH = 7.4): -1.1879253
• Log P: 1.7642542
• 摩尔折射率: 109.4365 cm^3
• 极化性: 37.78598 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4