1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

• ChemBase编号: 509069
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2n[nH]c(c2C)C)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H29N5O/c1-14-15(2)22-23-18(14)5-6-19(26)24-10-7-17(8-11-24)20-21-9-12-25(20)13-16-3-4-16/h9,12,16-17H,3-8,10-11,13H2,1-2H3,(H,22,23)
• InChIKey: YIFFJBNEEXKKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1850141
• LogD (pH = 7.4): 1.8350847
• Log P: 1.8656052
• 摩尔折射率: 103.0671 cm^3
• 极化性: 38.841442 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.51
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6