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

• ChemBase编号: 734941
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCc1ccccc1)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCc1ccccc1)C)C(=O)N(C)C
• InChI: InChI=1S/C22H30N4O/c1-5-14-26-20-12-11-18(16-19(20)21(23-26)22(27)24(2)3)25(4)15-13-17-9-7-6-8-10-17/h5-10,18H,1,11-16H2,2-4H3
• InChIKey: APCBPFXEKCJEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[methyl(2-phenylethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[methyl(2-phenylethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-N,N-dimethyl-5-[methyl(2-phenylethyl)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: 0
• LogD (pH = 5.5): -0.0011727235
• LogD (pH = 7.4): 1.3301032
• Log P: 3.3677087
• 摩尔折射率: 122.9015 cm^3
• 极化性: 41.998577 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.9
• LOG S: -4.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7