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

• ChemBase编号: 440763
• 分子式: C30H39N5O
• 平均质量: 485.66356
• 单一同位素质量: 485.31546089
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCN1CCC(CC1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCN1CCC(CC1)c1ccccc1)CC2)Cc1ccccc1)C
• InChI: InChI=1S/C30H39N5O/c1-33(2)30(36)29-27-21-26(13-14-28(27)35(32-29)22-23-9-5-3-6-10-23)31-17-20-34-18-15-25(16-19-34)24-11-7-4-8-12-24/h3-12,25-26,31H,13-22H2,1-2H3
• InChIKey: CJAMKMOUFSLYJC-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.060324352
• LogD (pH = 7.4): 2.2142124
• Log P: 4.2545834
• 摩尔折射率: 158.4938 cm^3
• 极化性: 56.248215 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.91
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8