N-methyl-1-(2-phenylethyl)-5-[(pyridin-4-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 721011
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCc1ccncc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1ccncc1)CC2)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-24-23(29)22-20-15-19(26-16-18-9-12-25-13-10-18)7-8-21(20)28(27-22)14-11-17-5-3-2-4-6-17/h2-6,9-10,12-13,19,26H,7-8,11,14-16H2,1H3,(H,24,29)
• InChIKey: IBJOWFIIAVZARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-5-[(pyridin-4-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-5-[(pyridin-4-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-methyl-1-(2-phenylethyl)-5-[(4-pyridinylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5558
• LogD (pH = 7.4): 0.81701696
• Log P: 2.5365355
• 摩尔折射率: 126.0031 cm^3
• 极化性: 43.480133 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -5.07
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7