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

• ChemBase编号: 559236
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cnccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCc1cccnc1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-27(16-17-7-4-3-5-8-17)23(29)22-20-13-19(10-11-21(20)28(2)26-22)25-15-18-9-6-12-24-14-18/h3-9,12,14,19,25H,10-11,13,15-16H2,1-2H3
• InChIKey: SYCLFSHMNUYVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-[(pyridin-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-[(pyridin-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-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): -0.5912566
• LogD (pH = 7.4): 0.84343636
• Log P: 2.4715505
• 摩尔折射率: 126.1448 cm^3
• 极化性: 43.555824 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: 1.36
• LOG S: -4.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6