1-(cyclohexylmethyl)-N,N-dimethyl-5-[(pyridin-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 448736
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCc1cnccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1cccnc1)CC1CCCCC1)C
• InChI: InChI=1S/C23H33N5O/c1-27(2)23(29)22-20-13-19(25-15-18-9-6-12-24-14-18)10-11-21(20)28(26-22)16-17-7-4-3-5-8-17/h6,9,12,14,17,19,25H,3-5,7-8,10-11,13,15-16H2,1-2H3
• InChIKey: HSNXHWFKQRVTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(pyridin-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(pyridin-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(3-pyridinylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20084226
• LogD (pH = 7.4): 1.2349347
• Log P: 2.8613605
• 摩尔折射率: 127.2772 cm^3
• 极化性: 44.282692 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6