1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 395239
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(Cc2cnc(Cl)cc2)CC1)C)C
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H26ClN5O/c1-14-17(15(2)23(3)22-14)5-7-19(26)25-10-8-24(9-11-25)13-16-4-6-18(20)21-12-16/h4,6,12H,5,7-11,13H2,1-3H3
• InChIKey: TUECTZYHVHRAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-[(6-chloro-3-pyridinyl)methyl]-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): 1.2921437
• LogD (pH = 7.4): 1.6264734
• Log P: 1.632906
• 摩尔折射率: 116.5987 cm^3
• 极化性: 39.79129 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.16
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5