1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 817724
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC(C)C)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(CC(C)C)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C21H37N5O/c1-6-26-19-9-8-17(24(5)15-16(2)3)14-18(19)20(22-26)21(27)25-11-7-10-23(4)12-13-25/h16-17H,6-15H2,1-5H3
• InChIKey: SESDQNMBGAZAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-isobutyl-N-methyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-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): -3.4508164
• LogD (pH = 7.4): -0.6052641
• Log P: 2.131515
• 摩尔折射率: 123.7795 cm^3
• 极化性: 42.641685 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.17
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3