N,N-dimethyl-5-{[(1-phenylcyclopentyl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 355191
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(c2ccccc2)CCCC1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(CCCC1)c1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C25H34N4O/c1-4-16-29-22-13-12-20(17-21(22)23(27-29)24(30)28(2)3)26-18-25(14-8-9-15-25)19-10-6-5-7-11-19/h4-7,10-11,20,26H,1,8-9,12-18H2,2-3H3
• InChIKey: CIKMPXSBSZAOMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9348587
• LogD (pH = 7.4): 1.6490152
• Log P: 4.1530457
• 摩尔折射率: 133.8763 cm^3
• 极化性: 46.79551 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7