N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 544537
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: n1n(cc(c1)Cl)CCNC(=O)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C19H26ClN5O/c1-16-3-2-4-18(13-16)24-11-9-23(10-12-24)7-5-19(26)21-6-8-25-15-17(20)14-22-25/h2-4,13-15H,5-12H2,1H3,(H,21,26)
• InChIKey: UHOMLIUVEISGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.873639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18892217
• LogD (pH = 7.4): 1.5846088
• Log P: 2.4071858
• 摩尔折射率: 116.878 cm^3
• 极化性: 40.118725 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.08
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7