N,1-dimethyl-5-{[2-(4-phenylpiperidin-1-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 541735
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCN1CCC(CC1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCCN1CCC(CC1)c1ccccc1)CC2)C
• InChI: InChI=1S/C23H33N5O/c1-24-23(29)22-20-16-19(8-9-21(20)27(2)26-22)25-12-15-28-13-10-18(11-14-28)17-6-4-3-5-7-17/h3-7,18-19,25H,8-16H2,1-2H3,(H,24,29)
• InChIKey: YBFQBEHKVVUIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-5-{[2-(4-phenylpiperidin-1-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-5-{[2-(4-phenylpiperidin-1-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,1-dimethyl-5-{[2-(4-phenyl-1-piperidinyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.193228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8891854
• LogD (pH = 7.4): 0.26208302
• Log P: 2.3064342
• 摩尔折射率: 128.9845 cm^3
• 极化性: 44.794895 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 2.66
• LOG S: -4.36
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6