1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase编号: 680377
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)Cn1ncc2c1cccc2
• InChI: InChI=1S/C21H25N5O/c27-20(15-26-19-4-2-1-3-18(19)13-23-26)24-10-7-17(8-11-24)21-22-9-12-25(21)14-16-5-6-16/h1-4,9,12-13,16-17H,5-8,10-11,14-15H2
• InChIKey: HCQBRUDTHQIEIS-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}-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(indazol-1-yl)ethanone
• 别名: 1-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1365635
• LogD (pH = 7.4): 1.7864091
• Log P: 1.8169268
• 摩尔折射率: 115.0197 cm^3
• 极化性: 40.975666 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.9
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5