N,1-diethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-(2-methylprop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 595377
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC(=C)C)CC)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCN(CC1)C)CC(=C)C
• InChI: InChI=1S/C22H37N5O/c1-6-25(16-17(3)4)18-9-10-20-19(15-18)21(23-27(20)7-2)22(28)26-12-8-11-24(5)13-14-26/h18H,3,6-16H2,1-2,4-5H3
• InChIKey: RMLNBOLSMXPTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-(2-methylprop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,1-diethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-(2-methylprop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,1-diethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-N-(2-methyl-2-propen-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.182246
• LogD (pH = 7.4): 0.06914906
• Log P: 2.2186308
• 摩尔折射率: 128.2286 cm^3
• 极化性: 44.243084 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.05
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4