3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 464027
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H27N5O2/c1-26-12-11-23-10-8-20-18(23)14-5-4-9-24(13-14)19(25)17-15-6-2-3-7-16(15)21-22-17/h8,10,14H,2-7,9,11-13H2,1H3,(H,21,22)
• InChIKey: ALKIAXHCYOSDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 13.959258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.125919
• LogD (pH = 7.4): 1.7567044
• Log P: 1.7845253
• 摩尔折射率: 100.7368 cm^3
• 极化性: 37.51091 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5