2-(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-indazol-3-one

• ChemBase编号: 719095
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H25N5O2/c27-19(14-26-21(28)17-5-1-2-6-18(17)23-26)24-10-3-4-16(13-24)20-22-9-11-25(20)12-15-7-8-15/h1-2,5-6,9,11,15-16,23H,3-4,7-8,10,12-14H2
• InChIKey: GGXBMAVISHLPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-indazol-3-one
• IUPAC传统名: 2-(2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1H-indazol-3-one
• 别名: 2-(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-1,2-dihydro-3H-indazol-3-one

理论计算性质

JChem

• Acid pKa: 10.049518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7125964
• LogD (pH = 7.4): 2.3496315
• Log P: 2.37937
• 摩尔折射率: 107.2323 cm^3
• 极化性: 39.920284 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.6
• LOG S: -3.33
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 5