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

• ChemBase编号: 546336
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C23H27N5O2/c1-4-12-28-20-11-10-17(13-19(20)22(25-28)23(29)27(2)3)24-15-18-14-21(30-26-18)16-8-6-5-7-9-16/h4-9,14,17,24H,1,10-13,15H2,2-3H3
• InChIKey: VUCLVSZGUBUJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(5-phenyl-1,2-oxazol-3-yl)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-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-N,N-dimethyl-5-{[(5-phenyl-3-isoxazolyl)methyl]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): 0.27763987
• LogD (pH = 7.4): 2.0105193
• Log P: 2.7092433
• 摩尔折射率: 128.7853 cm^3
• 极化性: 45.32192 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.29
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7