3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 440784
• 分子式: C24H34N6O2
• 平均质量: 438.56576
• 单一同位素质量: 438.27432436
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C24H34N6O2/c1-3-30-21(17-19(2)26-30)24(32)29-12-6-7-20(18-29)9-10-23(31)28-15-13-27(14-16-28)22-8-4-5-11-25-22/h4-5,8,11,17,20H,3,6-7,9-10,12-16,18H2,1-2H3
• InChIKey: KTQQMTMMNHNRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}propanoyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7797954
• LogD (pH = 7.4): 1.6050088
• Log P: 1.6469464
• 摩尔折射率: 136.8526 cm^3
• 极化性: 47.04111 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -5.33
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5