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

• ChemBase编号: 533907
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N(C)C
• InChI: InChI=1S/C25H38N4O/c1-5-8-29-22-7-6-20(12-21(22)23(26-29)24(30)27(2)3)28(4)16-25-13-17-9-18(14-25)11-19(10-17)15-25/h5,17-20H,1,6-16H2,2-4H3
• InChIKey: XYDFJCSNBYKOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(adamantan-1-ylmethyl)(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(adamantan-1-ylmethyl)(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1-adamantylmethyl)(methyl)amino]-1-allyl-N,N-dimethyl-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: 0
• LogD (pH = 5.5): 0.36540636
• LogD (pH = 7.4): 1.54331
• Log P: 3.780464
• 摩尔折射率: 133.7184 cm^3
• 极化性: 46.864258 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.23
• LOG S: -4.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6