3-(1H-pyrazol-1-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 508149
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(C(=O)CCn2nccc2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)CCn1cccn1
• InChI: InChI=1S/C19H26N6O/c26-18(6-14-25-10-2-9-22-25)24-13-5-17(15-24)16-3-11-23(12-4-16)19-20-7-1-8-21-19/h1-2,7-10,16-17H,3-6,11-15H2
• InChIKey: DWKJKQAPDGYCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(pyrazol-1-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 2-(4-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.145982
• LogD (pH = 7.4): 1.1483389
• Log P: 1.1483691
• 摩尔折射率: 112.1569 cm^3
• 极化性: 37.94111 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -4.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5