1-[4-(2-methylpyridin-4-yl)piperazin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 509963
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C(=O)CCc2c[nH]nc2)CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccnc(c1)C)CCc1c[nH]nc1
• InChI: InChI=1S/C16H21N5O/c1-13-10-15(4-5-17-13)20-6-8-21(9-7-20)16(22)3-2-14-11-18-19-12-14/h4-5,10-12H,2-3,6-9H2,1H3,(H,18,19)
• InChIKey: IGJBRIQWKIDOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpyridin-4-yl)piperazin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methylpyridin-4-yl)piperazin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 1-(2-methyl-4-pyridinyl)-4-[3-(1H-pyrazol-4-yl)propanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.310018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7959416
• LogD (pH = 7.4): -0.59877
• Log P: 0.6520938
• 摩尔折射率: 86.2528 cm^3
• 极化性: 32.107285 Å^3
• 极化表面积: 65.12 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: 1
• Log P: -0.36
• LOG S: -3.39
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4