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

• ChemBase编号: 849051
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(ccc1)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)C)C(=O)N(C)C
• InChI: InChI=1S/C21H28N4O/c1-5-11-25-19-10-9-17(22-14-16-8-6-7-15(2)12-16)13-18(19)20(23-25)21(26)24(3)4/h5-8,12,17,22H,1,9-11,13-14H2,2-4H3
• InChIKey: VVKZSOBLYRCBHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(3-methylphenyl)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-{[(3-methylphenyl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-N,N-dimethyl-5-[(3-methylbenzyl)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): 0.040838707
• LogD (pH = 7.4): 1.1581411
• Log P: 3.209421
• 摩尔折射率: 117.893 cm^3
• 极化性: 40.151817 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6