1-methyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 713403
• 分子式: C26H37N5O
• 平均质量: 435.60488
• 单一同位素质量: 435.29981083
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(Cc2cc(ccc2)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H37N5O/c1-20-7-6-8-21(17-20)19-29-13-15-30(16-14-29)22-9-10-24-23(18-22)25(27-28(24)2)26(32)31-11-4-3-5-12-31/h6-8,17,22H,3-5,9-16,18-19H2,1-2H3
• InChIKey: KMFSCLRHBWBVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-5-[4-(3-methylbenzyl)-1-piperazinyl]-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86995715
• LogD (pH = 7.4): 2.6437383
• Log P: 3.5587046
• 摩尔折射率: 142.2171 cm^3
• 极化性: 49.590096 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.17
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4